trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate

C17H22NO3- — CID 2165135

IUPACtrans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
SMILESO=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCCCc1ccccc1
InChIInChI=1S/C17H23NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14-15H,4-6,9-12H2,(H,18,19)(H,20,21)/p-1/t14-,15-/m0/s1
InChIKeyOTOAONYPFKALKV-GJZGRUSLSA-M
MW288.37 g/mol
LogP1.29
Rot. Bonds6

About trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate

trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate (PubChem CID 2165135) has the molecular formula C17H22NO3- and a molecular weight of 288.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
PubChem CID2165135
Molecular FormulaC17H22NO3-
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Nametrans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
SMILESO=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCCCc1ccccc1
InChIInChI=1S/C17H23NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14-15H,4-6,9-12H2,(H,18,19)(H,20,21)/p-1/t14-,15-/m0/s1
InChIKeyOTOAONYPFKALKV-GJZGRUSLSA-M
XLogP1.29
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
2-amino-N-(3-phenylpropyl)cyclopentane-1-carboxamide
CID 64823369
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
(1R)-2-(2-oxo-2-phenylacetyl)-N-(4-phenylbutyl)cyclohexane-1-carboxamide
CID 58648558
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 2167062
cis-(1R,2S)-2-(3,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 7494273
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
(2S)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 14234527
2-cyclohexyl-N-(3-phenylpropyl)acetamide
CID 59168672
1-(2-cyclopentylethyl)-3-(3-phenylpropyl)urea
CID 55570336
N-[3-(4-chlorophenyl)propyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014408

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate (CID 2165135) is trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate is O=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCCCc1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate?
The InChIKey is OTOAONYPFKALKV-GJZGRUSLSA-M. The full InChI is InChI=1S/C17H23NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14-15H,4-6,9-12H2,(H,18,19)(H,20,21)/p-1/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate?
trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 2165135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).