tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate

C15H24F5NO4 — CID 147200362

IUPACtert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C15H24F5NO4/c1-8(2)9(6-10(22)25-13(3,4)5)11(23)15(19,20)12(24)21-7-14(16,17)18/h8-9,11,23H,6-7H2,1-5H3,(H,21,24)/t9-,11+/m0/s1
InChIKeyCDEVZSHDNHCCRU-GXSJLCMTSA-N
MW377.35 g/mol
LogP2.67
Rot. Bonds7

About tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate

tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate (PubChem CID 147200362) has the molecular formula C15H24F5NO4 and a molecular weight of 377.35 g/mol. Its IUPAC name is tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate
PubChem CID147200362
Molecular FormulaC15H24F5NO4
Molecular Weight377.35 g/mol
Exact Mass377.16
IUPAC Nametert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C15H24F5NO4/c1-8(2)9(6-10(22)25-13(3,4)5)11(23)15(19,20)12(24)21-7-14(16,17)18/h8-9,11,23H,6-7H2,1-5H3,(H,21,24)/t9-,11+/m0/s1
InChIKeyCDEVZSHDNHCCRU-GXSJLCMTSA-N
XLogP2.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate?
The IUPAC name of tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate (CID 147200362) is tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate.
What is the SMILES notation for tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate?
The canonical SMILES for tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate is CC(C)[C@H](CC(=O)OC(C)(C)C)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate?
The InChIKey is CDEVZSHDNHCCRU-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H24F5NO4/c1-8(2)9(6-10(22)25-13(3,4)5)11(23)15(19,20)12(24)21-7-14(16,17)18/h8-9,11,23H,6-7H2,1-5H3,(H,21,24)/t9-,11+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate?
tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate has a molecular weight of 377.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate is sourced from PubChem (CID 147200362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).