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

C12H20F2N2O7 — CID 171433948

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]pyrrolidin-2-one
SMILESN[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/t5-,6+,7-,8-,9+,12+/m0/s1
InChIKeyNXLQTCBISCWESI-QDFHEXMMSA-N
MW342.30 g/mol
LogP-3.66
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]pyrrolidin-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]pyrrolidin-2-one (PubChem CID 171433948) has the molecular formula C12H20F2N2O7 and a molecular weight of 342.30 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]pyrrolidin-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]pyrrolidin-2-one
PubChem CID171433948
Molecular FormulaC12H20F2N2O7
Molecular Weight342.30 g/mol
Exact Mass342.12
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]pyrrolidin-2-one
SMILESN[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/t5-,6+,7-,8-,9+,12+/m0/s1
InChIKeyNXLQTCBISCWESI-QDFHEXMMSA-N
XLogP-3.66
TPSA156.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 5-3.66
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]pyrrolidin-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]pyrrolidin-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]pyrrolidin-2-one (CID 171433948) 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]pyrrolidin-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]pyrrolidin-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]pyrrolidin-2-one is N[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)-3-amino-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is NXLQTCBISCWESI-QDFHEXMMSA-N. 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/t5-,6+,7-,8-,9+,12+/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]pyrrolidin-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]pyrrolidin-2-one has a molecular weight of 342.30 g/mol, XLogP of -3.66, 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]pyrrolidin-2-one is sourced from PubChem (CID 171433948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).