[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C17H14F3NO3 — CID 2103644

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C17H14F3NO3/c1-10(15(21)22)24-16(23)14-5-3-2-4-13(14)11-6-8-12(9-7-11)17(18,19)20/h2-10H,1H3,(H2,21,22)/t10-/m0/s1
InChIKeyIMVJWYAESYXXFG-JTQLQIEISA-N
MW337.30 g/mol
LogP3.40
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 2103644) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID2103644
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C17H14F3NO3/c1-10(15(21)22)24-16(23)14-5-3-2-4-13(14)11-6-8-12(9-7-11)17(18,19)20/h2-10H,1H3,(H2,21,22)/t10-/m0/s1
InChIKeyIMVJWYAESYXXFG-JTQLQIEISA-N
XLogP3.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2103643
tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate
CID 174839382
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
[(R)-(4-chlorophenyl)-phenylmethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2424390
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 56504712
[(2S)-1-amino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498474
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
propan-2-yl 4-(2-carbamoylphenyl)benzoate
CID 70179260
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2441220
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 46790416
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate
CID 154171146

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 2103644) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is C[C@H](OC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is IMVJWYAESYXXFG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-10(15(21)22)24-16(23)14-5-3-2-4-13(14)11-6-8-12(9-7-11)17(18,19)20/h2-10H,1H3,(H2,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 337.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 2103644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).