methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate

C11H13F2NO2 — CID 171238597

IUPACmethyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccccc1C(F)F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)9(14)6-7-4-2-3-5-8(7)10(12)13/h2-5,9-10H,6,14H2,1H3/t9-/m0/s1
InChIKeyAUOQEJCCYNBYBL-VIFPVBQESA-N
MW229.23 g/mol
LogP1.67
Rot. Bonds4

About methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate

methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate (PubChem CID 171238597) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate
PubChem CID171238597
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccccc1C(F)F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)9(14)6-7-4-2-3-5-8(7)10(12)13/h2-5,9-10H,6,14H2,1H3/t9-/m0/s1
InChIKeyAUOQEJCCYNBYBL-VIFPVBQESA-N
XLogP1.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
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methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
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methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
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methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
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methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl 2-[2-(2-fluoropropyl)phenyl]-2-hydroxyacetate
CID 117325267
methyl (2R)-2-amino-3-[2-(cyclopropylmethyl)phenyl]propanoate
CID 143152114
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
methyl 2-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate (CID 171238597) is methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccccc1C(F)F.
What is the InChIKey of methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate?
The InChIKey is AUOQEJCCYNBYBL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-11(15)9(14)6-7-4-2-3-5-8(7)10(12)13/h2-5,9-10H,6,14H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate?
methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate has a molecular weight of 229.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171238597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).