methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate

C10H10F3NO2 — CID 28775404

IUPACmethyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@@H](N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13/h2-5,8H,14H2,1H3/t8-/m0/s1
InChIKeyISMPUIZSHQXQDU-QMMMGPOBSA-N
MW233.19 g/mol
LogP1.88
Rot. Bonds2

About methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate

methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 28775404) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID28775404
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Namemethyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@@H](N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13/h2-5,8H,14H2,1H3/t8-/m0/s1
InChIKeyISMPUIZSHQXQDU-QMMMGPOBSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

L-Phenylglycine
CID 99291
2-Phenylglycine
CID 3866
Phenylglycine, D-
CID 70134
2-Fluoro-DL-phenylglycine
CID 580073
2-amino-2-(2,3-difluorophenyl)acetic Acid
CID 2737049
2-amino-2-(2,4-difluorophenyl)acetic Acid
CID 2737050
(2S)-2-amino-2-(2-methylphenyl)acetic acid
CID 1501939
L-Phenylalanine, methyl ester
CID 736234
Methyl L-phenylalaninate hydrochloride
CID 75736
(1)-4-Fluorophenylglycine
CID 98313
Methyl phenylglycine
CID 117324
(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate (CID 28775404) is methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)[C@@H](N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is ISMPUIZSHQXQDU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13/h2-5,8H,14H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate?
methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 233.19 g/mol, XLogP of 1.88, 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-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 28775404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).