(1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H15N3O3 — CID 104962516

IUPAC(1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cnc[nH]1
InChIInChI=1S/C12H15N3O3/c16-11(14-6-8-5-13-7-15-8)9-3-1-2-4-10(9)12(17)18/h1-2,5,7,9-10H,3-4,6H2,(H,13,15)(H,14,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyGUEPDBDDTOSTMN-ZJUUUORDSA-N
MW249.27 g/mol
LogP0.69
Rot. Bonds4

About (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962516) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962516
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cnc[nH]1
InChIInChI=1S/C12H15N3O3/c16-11(14-6-8-5-13-7-15-8)9-3-1-2-4-10(9)12(17)18/h1-2,5,7,9-10H,3-4,6H2,(H,13,15)(H,14,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyGUEPDBDDTOSTMN-ZJUUUORDSA-N
XLogP0.69
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-5-methyloxolane-2-carboxamide
CID 81002876
(2R)-N-(1H-imidazol-5-ylmethyl)oxolane-2-carboxamide
CID 103850292
N-(1H-imidazol-5-ylmethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103761880
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 114181898
(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 95357551
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea
CID 79161079
3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821309
6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 54913406
(1S,6R)-6-[(2-methylpyrazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 26871279

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962516) is (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cnc[nH]1.
What is the InChIKey of (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GUEPDBDDTOSTMN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-11(14-6-8-5-13-7-15-8)9-3-1-2-4-10(9)12(17)18/h1-2,5,7,9-10H,3-4,6H2,(H,13,15)(H,14,16)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).