methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

C16H18F3NO5 — CID 135086708

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO5/c1-15(2,3)25-14(23)20-11(13(22)24-4)12(21)9-6-5-7-10(8-9)16(17,18)19/h5-8,11H,1-4H3,(H,20,23)
InChIKeyAQJQYNIIICSMIE-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 135086708) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID135086708
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO5/c1-15(2,3)25-14(23)20-11(13(22)24-4)12(21)9-6-5-7-10(8-9)16(17,18)19/h5-8,11H,1-4H3,(H,20,23)
InChIKeyAQJQYNIIICSMIE-UHFFFAOYSA-N
XLogP2.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.95
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-{[(Tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 4678092
Methyl (R)-4-(Boc-amino)-3-oxo-5-phenylpentanoate
CID 71818854
methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11070084
N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine
CID 2736197
Methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate
CID 11450415
Methyl (2r)-2-[(tert-butoxy)carbonylamino]-3-(4-fluorophenyl)propanoate
CID 15298369
Methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20755993
N-[(1,1-Dimethylethoxy)carbonyl]-4-fluoro-L-phenylalanine methyl ester
CID 45101757
(S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(4-(difluoromethyl)phenyl)propanoate
CID 124201580
l-Phenylalanine, N-(3-trifluoromethylbenzoyl)-, methyl ester
CID 531494
D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octyl ester
CID 91737212
D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, nonyl ester
CID 91737213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate (CID 135086708) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is AQJQYNIIICSMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-15(2,3)25-14(23)20-11(13(22)24-4)12(21)9-6-5-7-10(8-9)16(17,18)19/h5-8,11H,1-4H3,(H,20,23).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 361.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 135086708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).