trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 7013471

IUPACtrans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H21N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h7,9-12H,1-6,8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyARZXFJDUJWRLJI-RYUDHWBXSA-N
MW279.34 g/mol
LogP1.28
Rot. Bonds6

About trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 7013471) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID7013471
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametrans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H21N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h7,9-12H,1-6,8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyARZXFJDUJWRLJI-RYUDHWBXSA-N
XLogP1.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-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,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid (CID 7013471) is trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCCn1ccnc1.
What is the InChIKey of trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ARZXFJDUJWRLJI-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h7,9-12H,1-6,8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 7013471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).