tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate

C20H30F5NO5 — CID 90087804

IUPACtert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@H](CCC(F)(F)F)C(CC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30F5NO5/c1-11(2)14-10-30-17(29)26(14)15(27)12(7-8-20(23,24)25)13(9-19(6,21)22)16(28)31-18(3,4)5/h11-14H,7-10H2,1-6H3/t12-,13?,14-/m1/s1
InChIKeyDKRHNBBOEFSLFE-WYAMFQBQSA-N
MW459.45 g/mol
LogP4.95
Rot. Bonds8

About tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate

tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate (PubChem CID 90087804) has the molecular formula C20H30F5NO5 and a molecular weight of 459.45 g/mol. Its IUPAC name is tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate
PubChem CID90087804
Molecular FormulaC20H30F5NO5
Molecular Weight459.45 g/mol
Exact Mass459.20
IUPAC Nametert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@H](CCC(F)(F)F)C(CC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30F5NO5/c1-11(2)14-10-30-17(29)26(14)15(27)12(7-8-20(23,24)25)13(9-19(6,21)22)16(28)31-18(3,4)5/h11-14H,7-10H2,1-6H3/t12-,13?,14-/m1/s1
InChIKeyDKRHNBBOEFSLFE-WYAMFQBQSA-N
XLogP4.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate?
The IUPAC name of tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate (CID 90087804) is tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate?
The canonical SMILES for tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate is CC(C)[C@H]1COC(=O)N1C(=O)[C@H](CCC(F)(F)F)C(CC(C)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate?
The InChIKey is DKRHNBBOEFSLFE-WYAMFQBQSA-N. The full InChI is InChI=1S/C20H30F5NO5/c1-11(2)14-10-30-17(29)26(14)15(27)12(7-8-20(23,24)25)13(9-19(6,21)22)16(28)31-18(3,4)5/h11-14H,7-10H2,1-6H3/t12-,13?,14-/m1/s1.
What are the key properties of tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate?
tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate has a molecular weight of 459.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate is sourced from PubChem (CID 90087804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).