methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate

C10H11Cl2NO2 — CID 93311074

IUPACmethyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2NO2/c1-10(13,9(14)15-2)6-3-4-7(11)8(12)5-6/h3-5H,13H2,1-2H3/t10-/m0/s1
InChIKeyBYWKSTSGBJNLMJ-JTQLQIEISA-N
MW248.11 g/mol
LogP2.34
Rot. Bonds2

About methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate

methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate (PubChem CID 93311074) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
PubChem CID93311074
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Namemethyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2NO2/c1-10(13,9(14)15-2)6-3-4-7(11)8(12)5-6/h3-5H,13H2,1-2H3/t10-/m0/s1
InChIKeyBYWKSTSGBJNLMJ-JTQLQIEISA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
(2S)-2-amino-2-(3,4-dichlorophenyl)propanoic acid;hydrochloride
CID 68715954
methyl 2-(3,4-dichlorophenyl)-2-(methylamino)propanoate;hydrochloride
CID 75481381
methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177
methyl (2S)-2-amino-2-(2-bromo-4-pyridinyl)propanoate
CID 131080958
methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
CID 135044392
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
methyl (2S)-2-amino-2-(2-oxo-1H-pyridin-4-yl)propanoate
CID 130704995
2-(3,4-dichlorophenyl)-2-methylpropanoate
CID 51664096
(3,4-dichlorophenyl) 2-amino-2-methylpropanoate
CID 90947932
methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate
CID 47087127
tert-butyl N-[2-(3,4-dichlorophenyl)-2-hydroxypropyl]carbamate
CID 57032280

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate (CID 93311074) is methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate is COC(=O)[C@@](C)(N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate?
The InChIKey is BYWKSTSGBJNLMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c1-10(13,9(14)15-2)6-3-4-7(11)8(12)5-6/h3-5H,13H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate?
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate has a molecular weight of 248.11 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 93311074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).