1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide

C18H21N3O2 — CID 95094293

IUPAC1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide
SMILESC[C@H](c1ccccc1)N1CC[C@@H](NC(=O)c2cccc[n+]2[O-])C1
InChIInChI=1S/C18H21N3O2/c1-14(15-7-3-2-4-8-15)20-12-10-16(13-20)19-18(22)17-9-5-6-11-21(17)23/h2-9,11,14,16H,10,12-13H2,1H3,(H,19,22)/t14-,16-/m1/s1
InChIKeyNLEPZGDLINVLAU-GDBMZVCRSA-N
MW311.38 g/mol
LogP1.89
Rot. Bonds4

About 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide

1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide (PubChem CID 95094293) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide
PubChem CID95094293
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide
SMILESC[C@H](c1ccccc1)N1CC[C@@H](NC(=O)c2cccc[n+]2[O-])C1
InChIInChI=1S/C18H21N3O2/c1-14(15-7-3-2-4-8-15)20-12-10-16(13-20)19-18(22)17-9-5-6-11-21(17)23/h2-9,11,14,16H,10,12-13H2,1H3,(H,19,22)/t14-,16-/m1/s1
InChIKeyNLEPZGDLINVLAU-GDBMZVCRSA-N
XLogP1.89
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 94536313
1-methyl-6-oxo-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4,5-dihydropyridazine-3-carboxamide
CID 95094303
N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyridine-2-carboxamide
CID 94536296
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98726634
3-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide
CID 51091908
6-oxo-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-1H-pyridine-3-carboxamide
CID 94536258
5-nitro-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 98790580
3,5-dimethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60569671
1-cyclopropyl-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]thiourea
CID 98760713
3-acetamido-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 100840976

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide (CID 95094293) is 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide is C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)c2cccc[n+]2[O-])C1.
What is the InChIKey of 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide?
The InChIKey is NLEPZGDLINVLAU-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-14(15-7-3-2-4-8-15)20-12-10-16(13-20)19-18(22)17-9-5-6-11-21(17)23/h2-9,11,14,16H,10,12-13H2,1H3,(H,19,22)/t14-,16-/m1/s1.
What are the key properties of 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide?
1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 95094293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).