1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C14H17NO3 — CID 62095203

IUPAC1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(NC(=O)C2(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C14H17NO3/c1-8-6-9(2)11(10(3)7-8)15-12(16)14(4-5-14)13(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyLHUOWIYNDYVNAX-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.42
Rot. Bonds3

About 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62095203) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62095203
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(NC(=O)C2(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C14H17NO3/c1-8-6-9(2)11(10(3)7-8)15-12(16)14(4-5-14)13(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyLHUOWIYNDYVNAX-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.42
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-[(2,3,5,6-tetramethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181806
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 80590919
1-N-(2-methylphenyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980653
1-N-(pyridin-4-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976994
1-N-(3-methylbutyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108979657
1-N-(2-methoxyethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108972761
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
1-N-[(2-methylphenyl)methyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974975
methyl 4-[[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982108
1-N-[4-(diethylamino)phenyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982110
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 62095203) is 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(C)c(NC(=O)C2(C(=O)O)CC2)c(C)c1.
What is the InChIKey of 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is LHUOWIYNDYVNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-6-9(2)11(10(3)7-8)15-12(16)14(4-5-14)13(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62095203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).