1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid

C12H17N3O3 — CID 62097000

IUPAC1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCCCn2ccnc2)CC1
InChIInChI=1S/C12H17N3O3/c16-10(12(3-4-12)11(17)18)14-5-1-2-7-15-8-6-13-9-15/h6,8-9H,1-5,7H2,(H,14,16)(H,17,18)
InChIKeyJEHSMUIAONYHCP-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.64
Rot. Bonds7

About 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid

1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 62097000) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID62097000
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCCCn2ccnc2)CC1
InChIInChI=1S/C12H17N3O3/c16-10(12(3-4-12)11(17)18)14-5-1-2-7-15-8-6-13-9-15/h6,8-9H,1-5,7H2,(H,14,16)(H,17,18)
InChIKeyJEHSMUIAONYHCP-UHFFFAOYSA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide
CID 80597034
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80589712
1-amino-N-(4-imidazol-1-ylbutyl)-3-methylcyclohexane-1-carboxamide
CID 64552335
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide
CID 80589798
1-(2-chlorophenyl)-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide
CID 110438464
1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123353
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
3-imidazol-1-ylpropylurea
CID 22179621
2-ethyl-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 83079726
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid (CID 62097000) is 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)NCCCCn2ccnc2)CC1.
What is the InChIKey of 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is JEHSMUIAONYHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10(12(3-4-12)11(17)18)14-5-1-2-7-15-8-6-13-9-15/h6,8-9H,1-5,7H2,(H,14,16)(H,17,18).
What are the key properties of 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid?
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62097000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).