cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid

C18H25NO3 — CID 96564436

IUPACcis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC[C@H](CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-13(14-8-4-3-5-9-14)12-19-17(20)15-10-6-7-11-16(15)18(21)22/h3-5,8-9,13,15-16H,2,6-7,10-12H2,1H3,(H,19,20)(H,21,22)/t13-,15-,16+/m1/s1
InChIKeyGYNOORPTNAEXOA-BMFZPTHFSA-N
MW303.40 g/mol
LogP3.19
Rot. Bonds6

About cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 96564436) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID96564436
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namecis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC[C@H](CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-13(14-8-4-3-5-9-14)12-19-17(20)15-10-6-7-11-16(15)18(21)22/h3-5,8-9,13,15-16H,2,6-7,10-12H2,1H3,(H,19,20)(H,21,22)/t13-,15-,16+/m1/s1
InChIKeyGYNOORPTNAEXOA-BMFZPTHFSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-2-phenylbutyl]cyclobutanecarboxamide
CID 39952483
N-(2-phenylbutyl)oxolane-2-carboxamide
CID 78800794
N-(2-phenylbutyl)piperidine-4-carboxamide;hydrochloride
CID 119271710
N-(2,3-diphenylpropyl)-2-hydroxycyclopentane-1-carboxamide
CID 110016113
2-(2-methylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3133162
cis-(1S,2R)-2-[(3-ethyl-2-hydroxypentyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 106284398
1-(benzenesulfonyl)-N-(2-phenylbutyl)piperidine-2-carboxamide
CID 43017670
1-(2-phenylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 75500959
2-phenylbutylurea
CID 137320233
1-methylsulfonyl-N-[(2S)-2-phenylbutyl]piperidine-4-carboxamide
CID 30016105
2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 107862038
N-(2-phenylbutyl)cyclopentanamine
CID 60664890

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 96564436) is cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid is CC[C@H](CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GYNOORPTNAEXOA-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-13(14-8-4-3-5-9-14)12-19-17(20)15-10-6-7-11-16(15)18(21)22/h3-5,8-9,13,15-16H,2,6-7,10-12H2,1H3,(H,19,20)(H,21,22)/t13-,15-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 96564436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).