cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate

C14H20N3O3- — CID 7013472

IUPACcis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
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)/p-1/t11-,12+/m1/s1
InChIKeyARZXFJDUJWRLJI-NEPJUHHUSA-M
MW278.33 g/mol
LogP-0.05
Rot. Bonds6

About cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate

cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate (PubChem CID 7013472) has the molecular formula C14H20N3O3- and a molecular weight of 278.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
PubChem CID7013472
Molecular FormulaC14H20N3O3-
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Namecis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
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)/p-1/t11-,12+/m1/s1
InChIKeyARZXFJDUJWRLJI-NEPJUHHUSA-M
XLogP-0.05
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2933526
3-[N-(3-imidazolylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3244763
cyclohexyl-N-(3-imidazolylpropyl)carboxamide
CID 3425823
methyl 2-(1H-imidazol-2-ylmethylcarbamoyl)cyclopentane-1-carboxylate
CID 75499270
2-[[[1-(Difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 65897924
ethyl 2-cyclohexyl-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxopropanoate
CID 4339771
3-cyclohexyl-N-[3-(1H-imidazol-1-yl)propyl]propanamide
CID 5144147
3-(3-Imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73131347
2-(3-Imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 78437856
N-({1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 118795571
N-[3-(2-aminoimidazol-1-yl)propyl]cyclohexanecarboxamide
CID 18722750
2-(2-Imidazol-1-yl-2-oxoethyl)heptadecanoic acid
CID 58711563

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate (CID 7013472) is cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate is O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCCCn1ccnc1.
What is the InChIKey of cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate?
The InChIKey is ARZXFJDUJWRLJI-NEPJUHHUSA-M. 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)/p-1/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate?
cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate has a molecular weight of 278.33 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7013472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).