[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate

C14H19ClO3 — CID 146696440

IUPAC[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H](C)[C@@H](O)c1ccccc1Cl
InChIInChI=1S/C14H19ClO3/c1-9(2)8-13(16)18-10(3)14(17)11-6-4-5-7-12(11)15/h4-7,9-10,14,17H,8H2,1-3H3/t10-,14+/m0/s1
InChIKeyQPCOYZFYAHJJSQ-IINYFYTJSA-N
MW270.76 g/mol
LogP3.35
Rot. Bonds5

About [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate

[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate (PubChem CID 146696440) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate
PubChem CID146696440
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H](C)[C@@H](O)c1ccccc1Cl
InChIInChI=1S/C14H19ClO3/c1-9(2)8-13(16)18-10(3)14(17)11-6-4-5-7-12(11)15/h4-7,9-10,14,17H,8H2,1-3H3/t10-,14+/m0/s1
InChIKeyQPCOYZFYAHJJSQ-IINYFYTJSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate
CID 157293232
[1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-butan-2-ylcarbamate
CID 90433258
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
(1S,2R)-1-(2-chlorophenyl)propane-1,2-diol
CID 66634039
3-amino-1-(2-chlorophenyl)-2-methylpropan-1-ol
CID 60734098
1-(2-chlorophenyl)propane-1,2-diol;ethane
CID 144705754
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
(2S,3S)-3-(2-chlorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11846439
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028
[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate
CID 139319397
1-(2-chlorophenyl)-2,3-dimethylbutan-1-ol
CID 114980469

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate?
The IUPAC name of [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate (CID 146696440) is [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H](C)[C@@H](O)c1ccccc1Cl.
What is the InChIKey of [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate?
The InChIKey is QPCOYZFYAHJJSQ-IINYFYTJSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-9(2)8-13(16)18-10(3)14(17)11-6-4-5-7-12(11)15/h4-7,9-10,14,17H,8H2,1-3H3/t10-,14+/m0/s1.
What are the key properties of [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate?
[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate has a molecular weight of 270.76 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 146696440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).