1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide

C6H12F2N2O3S — CID 43598471

IUPAC1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN([C@@H]1CNC[C@H]1O)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12F2N2O3S/c1-10(14(12,13)6(7)8)4-2-9-3-5(4)11/h4-6,9,11H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyZNCMTKZSCCYDCR-RFZPGFLSSA-N
MW230.24 g/mol
LogP-1.20
Rot. Bonds3

About 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide

1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 43598471) has the molecular formula C6H12F2N2O3S and a molecular weight of 230.24 g/mol. Its IUPAC name is 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
PubChem CID43598471
Molecular FormulaC6H12F2N2O3S
Molecular Weight230.24 g/mol
Exact Mass230.05
IUPAC Name1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN([C@@H]1CNC[C@H]1O)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12F2N2O3S/c1-10(14(12,13)6(7)8)4-2-9-3-5(4)11/h4-6,9,11H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyZNCMTKZSCCYDCR-RFZPGFLSSA-N
XLogP-1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide (CID 43598471) is 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide is CN([C@@H]1CNC[C@H]1O)S(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide?
The InChIKey is ZNCMTKZSCCYDCR-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H12F2N2O3S/c1-10(14(12,13)6(7)8)4-2-9-3-5(4)11/h4-6,9,11H,2-3H2,1H3/t4-,5-/m1/s1.
What are the key properties of 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide?
1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 230.24 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 43598471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).