(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate

C13H12F3NO5 — CID 174584245

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO5/c1-8(10(18)22-11(19)13(14,15)16)17-12(20)21-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,17,20)/t8-/m0/s1
InChIKeyQQLFULHJKQWGLA-QMMMGPOBSA-N
MW319.24 g/mol
LogP1.93
Rot. Bonds4

About (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate

(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 174584245) has the molecular formula C13H12F3NO5 and a molecular weight of 319.24 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID174584245
Molecular FormulaC13H12F3NO5
Molecular Weight319.24 g/mol
Exact Mass319.07
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO5/c1-8(10(18)22-11(19)13(14,15)16)17-12(20)21-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,17,20)/t8-/m0/s1
InChIKeyQQLFULHJKQWGLA-QMMMGPOBSA-N
XLogP1.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 11001824
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 174413869
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 174584245) is (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QQLFULHJKQWGLA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12F3NO5/c1-8(10(18)22-11(19)13(14,15)16)17-12(20)21-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,17,20)/t8-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 319.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 174584245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).