trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H17N3O3 — CID 95391482

IUPACtrans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C16H17N3O3/c1-16(2)12(13(16)15(21)22)14(20)19-10-5-3-9(4-6-10)11-7-17-8-18-11/h3-8,12-13H,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m1/s1
InChIKeyQUNZOAOWGMLKQX-CHWSQXEVSA-N
MW299.33 g/mol
LogP2.37
Rot. Bonds4

About trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391482) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391482
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nametrans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C16H17N3O3/c1-16(2)12(13(16)15(21)22)14(20)19-10-5-3-9(4-6-10)11-7-17-8-18-11/h3-8,12-13H,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m1/s1
InChIKeyQUNZOAOWGMLKQX-CHWSQXEVSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391482) is trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QUNZOAOWGMLKQX-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(2)12(13(16)15(21)22)14(20)19-10-5-3-9(4-6-10)11-7-17-8-18-11/h3-8,12-13H,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).