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

C12H21F2N2O7+ — CID 171433949

IUPAC[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium
SMILES[NH3+][C@H]1CCN(CC(F)(F)[C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C12H20F2N2O7/c13-11(14,4-16-2-1-5(15)10(16)21)12(22)9(20)8(19)7(18)6(3-17)23-12/h5-9,17-20,22H,1-4,15H2/p+1/t5-,6+,7-,8-,9+,12+/m0/s1
InChIKeyNXLQTCBISCWESI-QDFHEXMMSA-O
MW343.30 g/mol
LogP-4.37
Rot. Bonds4

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

[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium (PubChem CID 171433949) has the molecular formula C12H21F2N2O7+ and a molecular weight of 343.30 g/mol. Its IUPAC name is [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium
PubChem CID171433949
Molecular FormulaC12H21F2N2O7+
Molecular Weight343.30 g/mol
Exact Mass343.13
IUPAC Name[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium
SMILES[NH3+][C@H]1CCN(CC(F)(F)[C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C12H20F2N2O7/c13-11(14,4-16-2-1-5(15)10(16)21)12(22)9(20)8(19)7(18)6(3-17)23-12/h5-9,17-20,22H,1-4,15H2/p+1/t5-,6+,7-,8-,9+,12+/m0/s1
InChIKeyNXLQTCBISCWESI-QDFHEXMMSA-O
XLogP-4.37
TPSA158.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.30
LogP ≤ 5-4.37
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,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium?
The IUPAC name of [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium (CID 171433949) is [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium.
What is the SMILES notation for [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium?
The canonical SMILES for [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium is [NH3+][C@H]1CCN(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,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium?
The InChIKey is NXLQTCBISCWESI-QDFHEXMMSA-O. The full InChI is InChI=1S/C12H20F2N2O7/c13-11(14,4-16-2-1-5(15)10(16)21)12(22)9(20)8(19)7(18)6(3-17)23-12/h5-9,17-20,22H,1-4,15H2/p+1/t5-,6+,7-,8-,9+,12+/m0/s1.
What are the key properties of [(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium?
[(3S)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium has a molecular weight of 343.30 g/mol, XLogP of -4.37, 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,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-oxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 171433949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).