(2S)-2-bromo-3-cyclohexylpropanoic acid

C9H15BrO2 — CID 58736783

IUPAC(2S)-2-bromo-3-cyclohexylpropanoic acid
SMILESO=C(O)[C@@H](Br)CC1CCCCC1
InChIInChI=1S/C9H15BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)/t8-/m0/s1
InChIKeyZNLYQQHXHRSBBY-QMMMGPOBSA-N
MW235.12 g/mol
LogP2.80
Rot. Bonds3

About (2S)-2-bromo-3-cyclohexylpropanoic acid

(2S)-2-bromo-3-cyclohexylpropanoic acid (PubChem CID 58736783) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is (2S)-2-bromo-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-bromo-3-cyclohexylpropanoic acid
PubChem CID58736783
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name(2S)-2-bromo-3-cyclohexylpropanoic acid
SMILESO=C(O)[C@@H](Br)CC1CCCCC1
InChIInChI=1S/C9H15BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)/t8-/m0/s1
InChIKeyZNLYQQHXHRSBBY-QMMMGPOBSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one
CID 86710020
3-cyclohexyl-2-iodopropanoic acid
CID 150221699
(2R)-2-chloro-3-cyclohexylpropanoic acid
CID 86657609
2-bromo-3-cyclopentyl-1-phenylpropan-1-one
CID 11808108
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
(2S)-3-cyclohexyl-2-(iodoamino)propanoic acid
CID 142921806
(2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoic acid
CID 10987299
3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid
CID 70513979
(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid
CID 122038991
(2R)-2-bromo-3-cyclohexylpropan-1-ol
CID 135056962
(2R)-2-(cyclopentylmethyl)-3-methylidenebutanedioic acid
CID 57007791
3-cyclobutyl-2-cyclopropylpropanoic acid
CID 115013430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-bromo-3-cyclohexylpropanoic acid (CID 58736783) is (2S)-2-bromo-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-bromo-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-bromo-3-cyclohexylpropanoic acid is O=C(O)[C@@H](Br)CC1CCCCC1.
What is the InChIKey of (2S)-2-bromo-3-cyclohexylpropanoic acid?
The InChIKey is ZNLYQQHXHRSBBY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-bromo-3-cyclohexylpropanoic acid?
(2S)-2-bromo-3-cyclohexylpropanoic acid has a molecular weight of 235.12 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-3-cyclohexylpropanoic acid is sourced from PubChem (CID 58736783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).