methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate

C12H19F2NO5 — CID 175551974

IUPACmethyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)C(NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C12H19F2NO5/c1-11(2,3)20-10(17)15-8-6-19-7(9(16)18-4)5-12(8,13)14/h7-8H,5-6H2,1-4H3,(H,15,17)/t7-,8?/m0/s1
InChIKeyQIBLRIYPXXJMPM-JAMMHHFISA-N
MW295.28 g/mol
LogP1.48
Rot. Bonds2

About methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate

methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate (PubChem CID 175551974) has the molecular formula C12H19F2NO5 and a molecular weight of 295.28 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
PubChem CID175551974
Molecular FormulaC12H19F2NO5
Molecular Weight295.28 g/mol
Exact Mass295.12
IUPAC Namemethyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)C(NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C12H19F2NO5/c1-11(2,3)20-10(17)15-8-6-19-7(9(16)18-4)5-12(8,13)14/h7-8H,5-6H2,1-4H3,(H,15,17)/t7-,8?/m0/s1
InChIKeyQIBLRIYPXXJMPM-JAMMHHFISA-N
XLogP1.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 140874834
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839
tert-butyl N-[2-hydroxy-2-(oxiran-2-yl)cyclopropyl]carbamate
CID 59351920
tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate
CID 124523315
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170566557
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?
The IUPAC name of methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate (CID 175551974) is methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?
The canonical SMILES for methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)C(NC(=O)OC(C)(C)C)CO1.
What is the InChIKey of methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?
The InChIKey is QIBLRIYPXXJMPM-JAMMHHFISA-N. The full InChI is InChI=1S/C12H19F2NO5/c1-11(2,3)20-10(17)15-8-6-19-7(9(16)18-4)5-12(8,13)14/h7-8H,5-6H2,1-4H3,(H,15,17)/t7-,8?/m0/s1.
What are the key properties of methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?
methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate has a molecular weight of 295.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate is sourced from PubChem (CID 175551974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).