(3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one

C13H22F2N2O7 — CID 171433957

IUPAC(3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one
SMILESN[C@H]1CCCN(CC(F)(F)[C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C13H22F2N2O7/c14-12(15,5-17-3-1-2-6(16)11(17)22)13(23)10(21)9(20)8(19)7(4-18)24-13/h6-10,18-21,23H,1-5,16H2/t6-,7+,8-,9-,10+,13+/m0/s1
InChIKeyYZTWVTLQXGWULZ-LNNFCWDMSA-N
MW356.32 g/mol
LogP-3.27
Rot. Bonds4

About (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one

(3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one (PubChem CID 171433957) has the molecular formula C13H22F2N2O7 and a molecular weight of 356.32 g/mol. Its IUPAC name is (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one
PubChem CID171433957
Molecular FormulaC13H22F2N2O7
Molecular Weight356.32 g/mol
Exact Mass356.14
IUPAC Name(3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one
SMILESN[C@H]1CCCN(CC(F)(F)[C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C13H22F2N2O7/c14-12(15,5-17-3-1-2-6(16)11(17)22)13(23)10(21)9(20)8(19)7(4-18)24-13/h6-10,18-21,23H,1-5,16H2/t6-,7+,8-,9-,10+,13+/m0/s1
InChIKeyYZTWVTLQXGWULZ-LNNFCWDMSA-N
XLogP-3.27
TPSA156.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one?
The IUPAC name of (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one (CID 171433957) is (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one?
The canonical SMILES for (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one is N[C@H]1CCCN(CC(F)(F)[C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O.
What is the InChIKey of (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one?
The InChIKey is YZTWVTLQXGWULZ-LNNFCWDMSA-N. The full InChI is InChI=1S/C13H22F2N2O7/c14-12(15,5-17-3-1-2-6(16)11(17)22)13(23)10(21)9(20)8(19)7(4-18)24-13/h6-10,18-21,23H,1-5,16H2/t6-,7+,8-,9-,10+,13+/m0/s1.
What are the key properties of (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one?
(3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one has a molecular weight of 356.32 g/mol, XLogP of -3.27, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 171433957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).