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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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).