4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H22ClN3O4 — CID 122003178

IUPAC4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H22ClN3O4/c19-12-3-7-14(8-4-12)22-10-9-15(16(22)23)21-18(26)20-13-5-1-11(2-6-13)17(24)25/h3-4,7-8,11,13,15H,1-2,5-6,9-10H2,(H,24,25)(H2,20,21,26)
InChIKeyAQHWEPGVXBVEDF-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.39
Rot. Bonds4

About 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122003178) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122003178
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H22ClN3O4/c19-12-3-7-14(8-4-12)22-10-9-15(16(22)23)21-18(26)20-13-5-1-11(2-6-13)17(24)25/h3-4,7-8,11,13,15H,1-2,5-6,9-10H2,(H,24,25)(H2,20,21,26)
InChIKeyAQHWEPGVXBVEDF-UHFFFAOYSA-N
XLogP2.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122009226
1-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122003176
1-cyclopentyl-3-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]urea
CID 95051231
N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-(cyclopropylmethylamino)acetamide
CID 119798470
2-amino-N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]pentanamide
CID 119332076
5-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 119137618
N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-4-(methylamino)butanamide
CID 119798450
N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 111539971
N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119798473
3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120551477
(3S)-1-(4-chlorophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 94079940
1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
CID 95051247

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122003178) is 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC1CCN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is AQHWEPGVXBVEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c19-12-3-7-14(8-4-12)22-10-9-15(16(22)23)21-18(26)20-13-5-1-11(2-6-13)17(24)25/h3-4,7-8,11,13,15H,1-2,5-6,9-10H2,(H,24,25)(H2,20,21,26).
What are the key properties of 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 379.84 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122003178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).