tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate

C17H18F5NO4 — CID 129076816

IUPACtert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)C(C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H18F5NO4/c1-16(2,3)27-15(25)23-11-7-12(24)14(17(20,21)22)26-13(11)9-6-8(18)4-5-10(9)19/h4-6,11,13-14H,7H2,1-3H3,(H,23,25)/t11-,13+,14?/m0/s1
InChIKeyFZBUTLGUVSQWJU-MKDGSZCOSA-N
MW395.32 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate

tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate (PubChem CID 129076816) has the molecular formula C17H18F5NO4 and a molecular weight of 395.32 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate
PubChem CID129076816
Molecular FormulaC17H18F5NO4
Molecular Weight395.32 g/mol
Exact Mass395.12
IUPAC Nametert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)C(C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H18F5NO4/c1-16(2,3)27-15(25)23-11-7-12(24)14(17(20,21)22)26-13(11)9-6-8(18)4-5-10(9)19/h4-6,11,13-14H,7H2,1-3H3,(H,23,25)/t11-,13+,14?/m0/s1
InChIKeyFZBUTLGUVSQWJU-MKDGSZCOSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate (CID 129076816) is tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(=O)C(C(F)(F)F)O[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate?
The InChIKey is FZBUTLGUVSQWJU-MKDGSZCOSA-N. The full InChI is InChI=1S/C17H18F5NO4/c1-16(2,3)27-15(25)23-11-7-12(24)14(17(20,21)22)26-13(11)9-6-8(18)4-5-10(9)19/h4-6,11,13-14H,7H2,1-3H3,(H,23,25)/t11-,13+,14?/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate has a molecular weight of 395.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 129076816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).