cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid

C16H21NO3 — CID 795953

IUPACcis-(1S,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-KGLIPLIRSA-N
MW275.35 g/mol
LogP2.24
Rot. Bonds5

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

cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 795953) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID795953
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namecis-(1S,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-KGLIPLIRSA-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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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 795953) is cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,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 cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZVGKSRYCAMAYDG-KGLIPLIRSA-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 cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
cis-(1S,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 cis-(1S,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 795953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).