(2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid

C16H20O3 — CID 57323646

IUPAC(2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H20O3/c1-11(16(18)19)12-7-9-14(10-8-12)15(17)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyNUQKCXXJFHJBLY-NSHDSACASA-N
MW260.33 g/mol
LogP3.64
Rot. Bonds4

About (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid

(2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid (PubChem CID 57323646) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid
PubChem CID57323646
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H20O3/c1-11(16(18)19)12-7-9-14(10-8-12)15(17)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyNUQKCXXJFHJBLY-NSHDSACASA-N
XLogP3.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride
CID 70499605
methyl (2R)-2-[4-(cyclopropanecarbonyl)phenyl]propanoate
CID 125466574
(4-bromophenyl)-cycloheptylmethanone
CID 63492666
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
2-(4-cyclobutylphenyl)propanoic acid
CID 116506632
(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
cyclopentyl-(4-phenylphenyl)methanone
CID 43337740
N-[4-(cyclooctanecarbonyl)phenyl]acetamide
CID 65018343
2-[4-(cyclopropanecarbonyl)phenyl]-N-methoxy-N-methylpropanamide
CID 10199116
cyclohexyl-(4-phenylsulfanylphenyl)methanone
CID 141107272
oxan-4-yl-(4-propan-2-ylphenyl)methanone
CID 62905290
2-[4-[(1S,2R)-2-hydroxycyclopentyl]phenyl]propanoic acid
CID 70124455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid (CID 57323646) is (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid is C[C@H](C(=O)O)c1ccc(C(=O)C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid?
The InChIKey is NUQKCXXJFHJBLY-NSHDSACASA-N. The full InChI is InChI=1S/C16H20O3/c1-11(16(18)19)12-7-9-14(10-8-12)15(17)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid?
(2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid is sourced from PubChem (CID 57323646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).