trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid

C16H21NO3 — CID 795950

IUPACtrans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C16H21NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKeyZVGKSRYCAMAYDG-ZIAGYGMSSA-N
MW275.35 g/mol
LogP2.24
Rot. Bonds5

About trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 795950) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID795950
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametrans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C16H21NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKeyZVGKSRYCAMAYDG-ZIAGYGMSSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445
trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 2165135
2-[2-[4-(4-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684450
2-[2-(furan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 54867947
2-[2-(4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22687528
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 795950) is trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCCc1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZVGKSRYCAMAYDG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 795950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).