1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H17N3O3 — CID 136552767

IUPAC1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1(C(=O)O)C(=O)Nc1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C16H17N3O3/c1-15(2)9-16(15,14(21)22)13(20)19-11-5-3-10(4-6-11)12-17-7-8-18-12/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyKDTJDMGFKJBOFU-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.52
Rot. Bonds4

About 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 136552767) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID136552767
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1(C(=O)O)C(=O)Nc1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C16H17N3O3/c1-15(2)9-16(15,14(21)22)13(20)19-11-5-3-10(4-6-11)12-17-7-8-18-12/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyKDTJDMGFKJBOFU-UHFFFAOYSA-N
XLogP2.52
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
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-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 136552767) is 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)CC1(C(=O)O)C(=O)Nc1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KDTJDMGFKJBOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-15(2)9-16(15,14(21)22)13(20)19-11-5-3-10(4-6-11)12-17-7-8-18-12/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 136552767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).