[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate

C12H12F3NO3 — CID 175019847

IUPAC[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate
SMILESC[C@@H](CCC(=O)c1cc(F)c(F)c(F)c1)OC(N)=O
InChIInChI=1S/C12H12F3NO3/c1-6(19-12(16)18)2-3-10(17)7-4-8(13)11(15)9(14)5-7/h4-6H,2-3H2,1H3,(H2,16,18)/t6-/m0/s1
InChIKeyGWDLRUOIZBVOHE-LURJTMIESA-N
MW275.23 g/mol
LogP2.55
Rot. Bonds5

About [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate

[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate (PubChem CID 175019847) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate
PubChem CID175019847
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate
SMILESC[C@@H](CCC(=O)c1cc(F)c(F)c(F)c1)OC(N)=O
InChIInChI=1S/C12H12F3NO3/c1-6(19-12(16)18)2-3-10(17)7-4-8(13)11(15)9(14)5-7/h4-6H,2-3H2,1H3,(H2,16,18)/t6-/m0/s1
InChIKeyGWDLRUOIZBVOHE-LURJTMIESA-N
XLogP2.55
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate
CID 172551243
3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 62620644
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
4-amino-1-(3-fluoro-4-methylphenyl)pentan-1-one
CID 107129738
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoate
CID 69005362
1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
CID 107996603
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
3-(4-methylphenyl)-1-(3,4,5-trifluorophenyl)propan-1-one
CID 24725759
5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107129842

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate?
The IUPAC name of [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate (CID 175019847) is [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate?
The canonical SMILES for [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate is C[C@@H](CCC(=O)c1cc(F)c(F)c(F)c1)OC(N)=O.
What is the InChIKey of [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate?
The InChIKey is GWDLRUOIZBVOHE-LURJTMIESA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-6(19-12(16)18)2-3-10(17)7-4-8(13)11(15)9(14)5-7/h4-6H,2-3H2,1H3,(H2,16,18)/t6-/m0/s1.
What are the key properties of [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate?
[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate has a molecular weight of 275.23 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate is sourced from PubChem (CID 175019847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).