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

C13H23F2N2O7+ — CID 171433944

IUPAC[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium
SMILES[NH3+][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/p+1/t6-,7+,8+,9-,10+,13+/m0/s1
InChIKeyYZTWVTLQXGWULZ-REEKFBGGSA-O
MW357.33 g/mol
LogP-3.98
Rot. Bonds4

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

[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium (PubChem CID 171433944) has the molecular formula C13H23F2N2O7+ and a molecular weight of 357.33 g/mol. Its IUPAC name is [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium.

Molecular Properties

Compound Name[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium
PubChem CID171433944
Molecular FormulaC13H23F2N2O7+
Molecular Weight357.33 g/mol
Exact Mass357.15
IUPAC Name[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium
SMILES[NH3+][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/p+1/t6-,7+,8+,9-,10+,13+/m0/s1
InChIKeyYZTWVTLQXGWULZ-REEKFBGGSA-O
XLogP-3.98
TPSA158.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 5-3.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium?
The IUPAC name of [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium (CID 171433944) is [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium.
What is the SMILES notation for [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium?
The canonical SMILES for [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium is [NH3+][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)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium?
The InChIKey is YZTWVTLQXGWULZ-REEKFBGGSA-O. 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/p+1/t6-,7+,8+,9-,10+,13+/m0/s1.
What are the key properties of [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium?
[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium has a molecular weight of 357.33 g/mol, XLogP of -3.98, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopiperidin-3-yl]azanium is sourced from PubChem (CID 171433944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).