methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate

C10H12FNO2 — CID 7018988

IUPACmethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKeyNCSHKOSBEYDZFY-VIFPVBQESA-N
MW197.21 g/mol
LogP0.87
Rot. Bonds3

About methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate

methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate (PubChem CID 7018988) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
PubChem CID7018988
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Namemethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKeyNCSHKOSBEYDZFY-VIFPVBQESA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate (CID 7018988) is methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate?
The InChIKey is NCSHKOSBEYDZFY-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate has a molecular weight of 197.21 g/mol, XLogP of 0.87, 3 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-(4-fluorophenyl)propanoate is sourced from PubChem (CID 7018988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).