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

C14H25F2NO3 — CID 11594503

IUPACtert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(F)(F)CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25F2NO3/c1-12(2,3)20-11(18)17-10(7-8-14(6,15)16)9-19-13(17,4)5/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyJQIBVFOJECDXPR-JTQLQIEISA-N
MW293.35 g/mol
LogP3.79
Rot. Bonds3

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

tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11594503) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11594503
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Nametert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(F)(F)CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25F2NO3/c1-12(2,3)20-11(18)17-10(7-8-14(6,15)16)9-19-13(17,4)5/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyJQIBVFOJECDXPR-JTQLQIEISA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.79
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-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11594503) is tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(F)(F)CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JQIBVFOJECDXPR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-12(2,3)20-11(18)17-10(7-8-14(6,15)16)9-19-13(17,4)5/h10H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11594503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).