1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H17NO3 — CID 115181847

IUPAC1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(N(C)C(=O)C2(C(=O)O)CC2)cc1C
InChIInChI=1S/C14H17NO3/c1-9-4-5-11(8-10(9)2)15(3)12(16)14(6-7-14)13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyCIMNZNHLGDOTCM-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.13
Rot. Bonds3

About 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115181847) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115181847
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(N(C)C(=O)C2(C(=O)O)CC2)cc1C
InChIInChI=1S/C14H17NO3/c1-9-4-5-11(8-10(9)2)15(3)12(16)14(6-7-14)13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyCIMNZNHLGDOTCM-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181848
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912
1-[(3-hydroxyphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 107737508
1-N-[4-(dimethylamino)phenyl]-1-N'-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981425
1-[(2,4-dimethylphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097338
N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
CID 115176241
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62097503
3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184938
N-(3,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 123550338
2-cyclopentyl-N-(3,4-dimethylphenyl)-N-methylacetamide
CID 123790162
N-(3,4-dimethylphenyl)-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119741824

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 115181847) is 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc(N(C)C(=O)C2(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CIMNZNHLGDOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-5-11(8-10(9)2)15(3)12(16)14(6-7-14)13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115181847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).