N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide

C18H18ClN3O3 — CID 42384857

IUPACN-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H18ClN3O3/c19-15-5-1-3-13(9-15)6-8-21-12-16(10-17(21)23)20-18(24)14-4-2-7-22(25)11-14/h1-5,7,9,11,16H,6,8,10,12H2,(H,20,24)/t16-/m0/s1
InChIKeyQBKXEYVCQNRHQN-INIZCTEOSA-N
MW359.81 g/mol
LogP1.55
Rot. Bonds5

About N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 42384857) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID42384857
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H18ClN3O3/c19-15-5-1-3-13(9-15)6-8-21-12-16(10-17(21)23)20-18(24)14-4-2-7-22(25)11-14/h1-5,7,9,11,16H,6,8,10,12H2,(H,20,24)/t16-/m0/s1
InChIKeyQBKXEYVCQNRHQN-INIZCTEOSA-N
XLogP1.55
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.55
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

N-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 25378968
N-[1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 45215931
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]propanamide
CID 42567385
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
CID 26329415
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide
CID 26315273
1-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 42395409
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 42377030
N-[1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 45177198
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea
CID 42464310
1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide
CID 26329229
(4R)-1-[2-(3-chlorophenyl)ethyl]-4-(cyclopropylmethylamino)pyrrolidin-2-one
CID 26406990

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide (CID 42384857) is N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide is O=C(N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1)c1ccc[n+]([O-])c1.
What is the InChIKey of N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is QBKXEYVCQNRHQN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-15-5-1-3-13(9-15)6-8-21-12-16(10-17(21)23)20-18(24)14-4-2-7-22(25)11-14/h1-5,7,9,11,16H,6,8,10,12H2,(H,20,24)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 359.81 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 42384857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).