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

C12H20F2N2O6 — CID 164588906

IUPAC(3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one
SMILESN[C@H]1CCN(CC(F)(F)[C@@]2(O)C[C@@H](O)[C@@H](O)[C@@H](CO)O2)C1=O
InChIInChI=1S/C12H20F2N2O6/c13-11(14,5-16-2-1-6(15)10(16)20)12(21)3-7(18)9(19)8(4-17)22-12/h6-9,17-19,21H,1-5,15H2/t6-,7+,8+,9+,12+/m0/s1
InChIKeyMFPDSRWIUVOFBQ-HRYDXZTJSA-N
MW326.30 g/mol
LogP-2.63
Rot. Bonds4

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

(3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 164588906) has the molecular formula C12H20F2N2O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one
PubChem CID164588906
Molecular FormulaC12H20F2N2O6
Molecular Weight326.30 g/mol
Exact Mass326.13
IUPAC Name(3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one
SMILESN[C@H]1CCN(CC(F)(F)[C@@]2(O)C[C@@H](O)[C@@H](O)[C@@H](CO)O2)C1=O
InChIInChI=1S/C12H20F2N2O6/c13-11(14,5-16-2-1-6(15)10(16)20)12(21)3-7(18)9(19)8(4-17)22-12/h6-9,17-19,21H,1-5,15H2/t6-,7+,8+,9+,12+/m0/s1
InChIKeyMFPDSRWIUVOFBQ-HRYDXZTJSA-N
XLogP-2.63
TPSA136.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-2.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-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,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one (CID 164588906) is (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one is N[C@H]1CCN(CC(F)(F)[C@@]2(O)C[C@@H](O)[C@@H](O)[C@@H](CO)O2)C1=O.
What is the InChIKey of (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is MFPDSRWIUVOFBQ-HRYDXZTJSA-N. The full InChI is InChI=1S/C12H20F2N2O6/c13-11(14,5-16-2-1-6(15)10(16)20)12(21)3-7(18)9(19)8(4-17)22-12/h6-9,17-19,21H,1-5,15H2/t6-,7+,8+,9+,12+/m0/s1.
What are the key properties of (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one?
(3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 326.30 g/mol, XLogP of -2.63, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2,2-difluoro-2-[(2R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 164588906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).