methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate

C10H12FNO3 — CID 57055796

IUPACmethyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)[C@@H](N)c1ccccc1F
InChIInChI=1S/C10H12FNO3/c1-15-10(14)9(13)8(12)6-4-2-3-5-7(6)11/h2-5,8-9,13H,12H2,1H3/t8-,9+/m0/s1
InChIKeyZZDOGRSBUGERSI-DTWKUNHWSA-N
MW213.21 g/mol
LogP0.36
Rot. Bonds3

About methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate

methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate (PubChem CID 57055796) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate
PubChem CID57055796
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Namemethyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)[C@@H](N)c1ccccc1F
InChIInChI=1S/C10H12FNO3/c1-15-10(14)9(13)8(12)6-4-2-3-5-7(6)11/h2-5,8-9,13H,12H2,1H3/t8-,9+/m0/s1
InChIKeyZZDOGRSBUGERSI-DTWKUNHWSA-N
XLogP0.36
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Amino-3-(4-fluorophenyl)propanoic acid
CID 579885
3-Amino-2-hydroxy-4-phenylbutanoic acid
CID 10987161
Benzenebutanoic acid, beta-amino-alpha-hydroxy-, (R*,S*)-
CID 3059475
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
CID 2762293
Ethyl 3-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 16495255
(2R,3S)-3-Phenylisoserine methyl ester
CID 10176516
Phenylnorstatine
CID 124913
3-Amino-3-(4-fluorophenyl)propanoic acid hydrochloride
CID 2868567
(R)-3-Amino-3-(4-fluorophenyl)-propionic acid
CID 729227
(3S)-3-Amino-3-(4-fluorophenyl)propanoic acid
CID 729228
(3R)-3-Amino-3-(3-fluorophenyl)propanoic acid
CID 738042
3-Amino-3-(3-fluorophenyl)propanoic acid
CID 580128

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate?
The IUPAC name of methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate (CID 57055796) is methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate?
The canonical SMILES for methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate is COC(=O)[C@H](O)[C@@H](N)c1ccccc1F.
What is the InChIKey of methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate?
The InChIKey is ZZDOGRSBUGERSI-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-15-10(14)9(13)8(12)6-4-2-3-5-7(6)11/h2-5,8-9,13H,12H2,1H3/t8-,9+/m0/s1.
What are the key properties of methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate?
methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate has a molecular weight of 213.21 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 57055796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).