1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H15NO3 — CID 62096961

IUPAC1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(CNC(=O)C2(C(=O)O)CC2)c1
InChIInChI=1S/C13H15NO3/c1-9-3-2-4-10(7-9)8-14-11(15)13(5-6-13)12(16)17/h2-4,7H,5-6,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyGHAGJIORKZRFDB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.48
Rot. Bonds4

About 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62096961) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62096961
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(CNC(=O)C2(C(=O)O)CC2)c1
InChIInChI=1S/C13H15NO3/c1-9-3-2-4-10(7-9)8-14-11(15)13(5-6-13)12(16)17/h2-4,7H,5-6,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyGHAGJIORKZRFDB-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.48
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-N,1-N'-bis[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975048
1-N-[(3-methylphenyl)methyl]-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108970412
1-N-[(4-fluorophenyl)methyl]-1-N'-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975053
1-N'-tert-butyl-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975092
1-N'-(2,6-difluorophenyl)-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975193
1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62314860
1-N'-butan-2-yl-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108971384
1-hydroxy-N-[(3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907173
N-[(3-methylphenyl)methyl]-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973043
1-N-[3-(dimethylamino)propyl]-1-N'-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108973731
1-N-[(3-methylphenyl)methyl]-1-N'-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108975122
1-N-[(3-methylphenyl)methyl]-1-N'-(2-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108975121

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 62096961) is 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1cccc(CNC(=O)C2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is GHAGJIORKZRFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-3-2-4-10(7-9)8-14-11(15)13(5-6-13)12(16)17/h2-4,7H,5-6,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62096961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).