(2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid

C12H9F3N2O4 — CID 70282410

IUPAC(2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid
SMILESN[C@H](C(=O)O)c1c(-c2ccc(C(F)(F)F)cc2)o[nH]c1=O
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)6-3-1-5(2-4-6)9-7(8(16)11(19)20)10(18)17-21-9/h1-4,8H,16H2,(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyKZGLMZLHBNHEJV-QMMMGPOBSA-N
MW302.21 g/mol
LogP1.74
Rot. Bonds3

About (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid

(2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid (PubChem CID 70282410) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid
PubChem CID70282410
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name(2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid
SMILESN[C@H](C(=O)O)c1c(-c2ccc(C(F)(F)F)cc2)o[nH]c1=O
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)6-3-1-5(2-4-6)9-7(8(16)11(19)20)10(18)17-21-9/h1-4,8H,16H2,(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyKZGLMZLHBNHEJV-QMMMGPOBSA-N
XLogP1.74
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid (CID 70282410) is (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid is N[C@H](C(=O)O)c1c(-c2ccc(C(F)(F)F)cc2)o[nH]c1=O.
What is the InChIKey of (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid?
The InChIKey is KZGLMZLHBNHEJV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c13-12(14,15)6-3-1-5(2-4-6)9-7(8(16)11(19)20)10(18)17-21-9/h1-4,8H,16H2,(H,17,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid?
(2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid has a molecular weight of 302.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 70282410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).