2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid

C16H21NO4 — CID 107862038

IUPAC2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C16H21NO4/c18-10-14(11-6-2-1-3-7-11)17-15(19)12-8-4-5-9-13(12)16(20)21/h1-3,6-7,12-14,18H,4-5,8-10H2,(H,17,19)(H,20,21)/t12?,13?,14-/m1/s1
InChIKeyBJLVMUBHQWVSGN-JXQTWKCFSA-N
MW291.35 g/mol
LogP1.73
Rot. Bonds5

About 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 107862038) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID107862038
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C16H21NO4/c18-10-14(11-6-2-1-3-7-11)17-15(19)12-8-4-5-9-13(12)16(20)21/h1-3,6-7,12-14,18H,4-5,8-10H2,(H,17,19)(H,20,21)/t12?,13?,14-/m1/s1
InChIKeyBJLVMUBHQWVSGN-JXQTWKCFSA-N
XLogP1.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-hydroxy-1-phenylethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390983
N-(2-hydroxy-1-phenylethyl)cyclobutanecarboxamide
CID 63184812
N-[(1S)-2-hydroxy-1-phenylethyl]cyclobutanecarboxamide
CID 103945021
(2R,5S)-5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]oxolane-2-carboxylic acid
CID 107862091
5-[(2-hydroxy-1-phenylethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688505
2-(1,4-diphenylbutylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974597
N-(2-hydroxy-1-phenylethyl)-3-methylpyrrolidine-2-carboxamide
CID 102779419
N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 107863240
N-(2-hydroxy-1-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 110001471
N-[(1R)-2-hydroxy-1-phenylethyl]cyclopent-3-ene-1-carboxamide
CID 113258888
2-(cyclopentylamino)-N-(2-hydroxy-1-phenylethyl)acetamide
CID 63184083
N-[(1R)-2-hydroxy-1-phenylethyl]piperidine-4-carboxamide
CID 103951345

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 107862038) is 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BJLVMUBHQWVSGN-JXQTWKCFSA-N. The full InChI is InChI=1S/C16H21NO4/c18-10-14(11-6-2-1-3-7-11)17-15(19)12-8-4-5-9-13(12)16(20)21/h1-3,6-7,12-14,18H,4-5,8-10H2,(H,17,19)(H,20,21)/t12?,13?,14-/m1/s1.
What are the key properties of 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107862038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).