(1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C14H19N3O3 — CID 40549659

IUPAC(1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H19N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h1-2,7,9-12H,3-6,8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyHSXRFOKXVRLPMN-RYUDHWBXSA-N
MW277.32 g/mol
LogP1.06
Rot. Bonds6

About (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 40549659) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID40549659
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H19N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h1-2,7,9-12H,3-6,8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyHSXRFOKXVRLPMN-RYUDHWBXSA-N
XLogP1.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 40549659) is (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)NCCCn1ccnc1.
What is the InChIKey of (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HSXRFOKXVRLPMN-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h1-2,7,9-12H,3-6,8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40549659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).