1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

C16H17ClN2O4 — CID 120552465

IUPAC1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN1C(=O)CC(NC(=O)C2(C(=O)O)CC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4/c1-19-12(20)8-11(13(19)9-2-4-10(17)5-3-9)18-14(21)16(6-7-16)15(22)23/h2-5,11,13H,6-8H2,1H3,(H,18,21)(H,22,23)
InChIKeyKYSCEJXHEDMSJP-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.59
Rot. Bonds4

About 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 120552465) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID120552465
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN1C(=O)CC(NC(=O)C2(C(=O)O)CC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4/c1-19-12(20)8-11(13(19)9-2-4-10(17)5-3-9)18-14(21)16(6-7-16)15(22)23/h2-5,11,13H,6-8H2,1H3,(H,18,21)(H,22,23)
InChIKeyKYSCEJXHEDMSJP-UHFFFAOYSA-N
XLogP1.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 97140752
1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122008577
N-[(2S,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 97157620
N-[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-3-fluoropyridine-4-carboxamide
CID 84592707
N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide
CID 97253069
N-[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 75438784
N-[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-(cyclopropanecarbonylamino)benzamide
CID 75396876
N-[(2R,3S)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 97140448
(2S)-N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 97253058
2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 175389640
N-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide
CID 97244437
3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122007828

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 120552465) is 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is CN1C(=O)CC(NC(=O)C2(C(=O)O)CC2)C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KYSCEJXHEDMSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-19-12(20)8-11(13(19)9-2-4-10(17)5-3-9)18-14(21)16(6-7-16)15(22)23/h2-5,11,13H,6-8H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120552465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).