tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H20ClF2NO4 — CID 10592344

IUPACtert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](O)C(Cl)=C(F)F)COC1(C)C
InChIInChI=1S/C13H20ClF2NO4/c1-12(2,3)21-11(19)17-7(6-20-13(17,4)5)9(18)8(14)10(15)16/h7,9,18H,6H2,1-5H3/t7-,9-/m0/s1
InChIKeyJHMBCRMGDXGWQV-CBAPKCEASA-N
MW327.76 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10592344) has the molecular formula C13H20ClF2NO4 and a molecular weight of 327.76 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10592344
Molecular FormulaC13H20ClF2NO4
Molecular Weight327.76 g/mol
Exact Mass327.10
IUPAC Nametert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](O)C(Cl)=C(F)F)COC1(C)C
InChIInChI=1S/C13H20ClF2NO4/c1-12(2,3)21-11(19)17-7(6-20-13(17,4)5)9(18)8(14)10(15)16/h7,9,18H,6H2,1-5H3/t7-,9-/m0/s1
InChIKeyJHMBCRMGDXGWQV-CBAPKCEASA-N
XLogP3.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10592344) is tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@H](O)C(Cl)=C(F)F)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JHMBCRMGDXGWQV-CBAPKCEASA-N. The full InChI is InChI=1S/C13H20ClF2NO4/c1-12(2,3)21-11(19)17-7(6-20-13(17,4)5)9(18)8(14)10(15)16/h7,9,18H,6H2,1-5H3/t7-,9-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 327.76 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S)-2-chloro-3,3-difluoro-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10592344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).