methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate

C11H13ClO2 — CID 40999700

IUPACmethyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyIKPIAUWSINBJMY-QMMMGPOBSA-N
MW212.68 g/mol
LogP2.69
Rot. Bonds3

About methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate

methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate (PubChem CID 40999700) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
PubChem CID40999700
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Namemethyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyIKPIAUWSINBJMY-QMMMGPOBSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate (CID 40999700) is methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate is COC(=O)[C@@H](C)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate?
The InChIKey is IKPIAUWSINBJMY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate?
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate has a molecular weight of 212.68 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate is sourced from PubChem (CID 40999700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).