tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C12H19F2NO3 — CID 154682267

IUPACtert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C=C(F)F)COC1(C)C
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-10(16)15-8(6-9(13)14)7-17-12(15,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1
InChIKeyIXICEWBZXVUODQ-QMMMGPOBSA-N
MW263.28 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 154682267) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID154682267
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Nametert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C=C(F)F)COC1(C)C
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-10(16)15-8(6-9(13)14)7-17-12(15,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1
InChIKeyIXICEWBZXVUODQ-QMMMGPOBSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 154682267) is tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C=C(F)F)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is IXICEWBZXVUODQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-11(2,3)18-10(16)15-8(6-9(13)14)7-17-12(15,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 263.28 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154682267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).