Metabolite M-2

Name
M-2
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 398.396
Monoisotopic: 398.135758956
Chemical Formula
C20H20N3O6
InChI Key
VGWABBFKKCZSLU-HNNXBMFYSA-N
InChI
InChI=1S/C20H20N3O6/c1-11-16(19(24)28-3)18(13-5-4-6-14(9-13)23(26)27)17(12(2)22-11)20(25)29-15-7-8-21-10-15/h4-6,9,15H,7-8,10H2,1-3H3/q-1/t15-/m0/s1
IUPAC Name
(3S)-3-[5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carbonyloxy]pyrrolidin-1-ide
SMILES
COC(=O)C1=C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)O[C@H]2CC[N-]C2)=C(C)N=C1C
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.47758
predicted
DeepCCS 1.0 (2019)
[M+H]+169.81963
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.52242
predicted
DeepCCS 1.0 (2019)
Wikipedia
M2
Predicted Properties
PropertyValueSource
Water Solubility0.558 mg/mLALOGPS
logP2.3ALOGPS
logP2.2Chemaxon
logS-2.9ALOGPS
pKa (Strongest Basic)9.4Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area117.86 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity103.28 m3·mol-1Chemaxon
Polarizability39.21 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon