(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide

C17H24F2N2O3S — CID 124840939

IUPAC(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCN(C)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O3S/c1-10(2)25(23,24)11(3)17(22)20-15-7-8-21(4)16(15)12-5-6-13(18)14(19)9-12/h5-6,9-11,15-16H,7-8H2,1-4H3,(H,20,22)/t11-,15-,16+/m1/s1
InChIKeyRIPRDIDBVGJXIQ-LYRGGWFBSA-N
MW374.45 g/mol
LogP2.04
Rot. Bonds5

About (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide

(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide (PubChem CID 124840939) has the molecular formula C17H24F2N2O3S and a molecular weight of 374.45 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide
PubChem CID124840939
Molecular FormulaC17H24F2N2O3S
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC Name(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCN(C)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O3S/c1-10(2)25(23,24)11(3)17(22)20-15-7-8-21(4)16(15)12-5-6-13(18)14(19)9-12/h5-6,9-11,15-16H,7-8H2,1-4H3,(H,20,22)/t11-,15-,16+/m1/s1
InChIKeyRIPRDIDBVGJXIQ-LYRGGWFBSA-N
XLogP2.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide?
The IUPAC name of (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide (CID 124840939) is (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide?
The canonical SMILES for (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide is CC(C)S(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCN(C)[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide?
The InChIKey is RIPRDIDBVGJXIQ-LYRGGWFBSA-N. The full InChI is InChI=1S/C17H24F2N2O3S/c1-10(2)25(23,24)11(3)17(22)20-15-7-8-21(4)16(15)12-5-6-13(18)14(19)9-12/h5-6,9-11,15-16H,7-8H2,1-4H3,(H,20,22)/t11-,15-,16+/m1/s1.
What are the key properties of (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide?
(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide has a molecular weight of 374.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 124840939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).