1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H14ClNO3 — CID 62095918

IUPAC1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)C1(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-8(9-2-4-10(14)5-3-9)15-11(16)13(6-7-13)12(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyNYTBXDODRQYBTP-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.38
Rot. Bonds4

About 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62095918) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62095918
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)C1(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-8(9-2-4-10(14)5-3-9)15-11(16)13(6-7-13)12(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyNYTBXDODRQYBTP-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide
CID 80589221
1-[1-(2,4-dichlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096941
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 26071120
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
1-N-(4-chloro-2-methylphenyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108975428
1-N-(3-chlorophenyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108975424
1-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119685506
1-N'-[(1S)-1-phenylethyl]cyclopropane-1,1-dicarboxamide
CID 68623726
2-chloro-N-[1-(4-chlorophenyl)ethyl]-1,2,3-trimethylcyclopropane-1-carboxamide;ethane
CID 142084166
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
CID 167851704
1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124591003
1-acetyl-N-[1-(4-chlorophenyl)ethyl]-4-phenylpiperidine-4-carboxamide
CID 55368369

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 62095918) is 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC(NC(=O)C1(C(=O)O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is NYTBXDODRQYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(9-2-4-10(14)5-3-9)15-11(16)13(6-7-13)12(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62095918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).