3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid

C18H21ClN2O4 — CID 120551477

IUPAC3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NC2CCN(c3cccc(Cl)c3)C2=O)C1
InChIInChI=1S/C18H21ClN2O4/c19-13-5-2-6-14(10-13)21-8-7-15(17(21)23)20-16(22)11-3-1-4-12(9-11)18(24)25/h2,5-6,10-12,15H,1,3-4,7-9H2,(H,20,22)(H,24,25)
InChIKeySMTTZIGXEAXUEC-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.45
Rot. Bonds4

About 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid

3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120551477) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120551477
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NC2CCN(c3cccc(Cl)c3)C2=O)C1
InChIInChI=1S/C18H21ClN2O4/c19-13-5-2-6-14(10-13)21-8-7-15(17(21)23)20-16(22)11-3-1-4-12(9-11)18(24)25/h2,5-6,10-12,15H,1,3-4,7-9H2,(H,20,22)(H,24,25)
InChIKeySMTTZIGXEAXUEC-UHFFFAOYSA-N
XLogP2.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120551475
N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119814123
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
3-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide;dihydrochloride
CID 119899510
3-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]butanamide
CID 119814144
2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
CID 167982774
N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
4-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]pentanamide;hydrochloride
CID 120563803
7-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]heptanamide;hydrochloride
CID 119814105
1-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005444
2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119185398

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120551477) is 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)NC2CCN(c3cccc(Cl)c3)C2=O)C1.
What is the InChIKey of 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SMTTZIGXEAXUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c19-13-5-2-6-14(10-13)21-8-7-15(17(21)23)20-16(22)11-3-1-4-12(9-11)18(24)25/h2,5-6,10-12,15H,1,3-4,7-9H2,(H,20,22)(H,24,25).
What are the key properties of 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid?
3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 364.83 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120551477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).