methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate

C6H8F3NO3 — CID 88529324

IUPACmethyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C=O)CC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-13-5(12)10-4(3-11)2-6(7,8)9/h3-4H,2H2,1H3,(H,10,12)/t4-/m0/s1
InChIKeyDCWXYUUGKBTUOT-BYPYZUCNSA-N
MW199.13 g/mol
LogP0.86
Rot. Bonds3

About methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate (PubChem CID 88529324) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
PubChem CID88529324
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Namemethyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C=O)CC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-13-5(12)10-4(3-11)2-6(7,8)9/h3-4H,2H2,1H3,(H,10,12)/t4-/m0/s1
InChIKeyDCWXYUUGKBTUOT-BYPYZUCNSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate (CID 88529324) is methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C=O)CC(F)(F)F.
What is the InChIKey of methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The InChIKey is DCWXYUUGKBTUOT-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-13-5(12)10-4(3-11)2-6(7,8)9/h3-4H,2H2,1H3,(H,10,12)/t4-/m0/s1.
What are the key properties of methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate has a molecular weight of 199.13 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88529324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).