(3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one

C17H25NO4S — CID 147728581

IUPAC(3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H25NO4S/c1-13(17(22-2)15-9-6-10-18-15)16(19)12-23(20,21)11-14-7-4-3-5-8-14/h3-5,7-8,13,15,17-18H,6,9-12H2,1-2H3/t13-,15-,17+/m0/s1
InChIKeyGXYXQGHOOSMBEZ-JLJPHGGASA-N
MW339.46 g/mol
LogP1.57
Rot. Bonds8

About (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one

(3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one (PubChem CID 147728581) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one.

Molecular Properties

Compound Name(3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one
PubChem CID147728581
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H25NO4S/c1-13(17(22-2)15-9-6-10-18-15)16(19)12-23(20,21)11-14-7-4-3-5-8-14/h3-5,7-8,13,15,17-18H,6,9-12H2,1-2H3/t13-,15-,17+/m0/s1
InChIKeyGXYXQGHOOSMBEZ-JLJPHGGASA-N
XLogP1.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one with MolForge

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Related Compounds

tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate
CID 157260915
tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate
CID 147745670
3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 118577568
(3R,4R)-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]-1-quinolin-2-ylbutan-2-one
CID 157271194
(2R,3S)-3-methoxy-2-methyl-3-[(2R)-pyrrolidin-2-yl]propanoic acid;hydrochloride
CID 138958295
(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 134516134
(2S,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 169449920
methyl 3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 118577691
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 174987095
2-(1-methoxy-2-phenylethyl)pyrrolidine
CID 22456721
methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate
CID 163607860
methyl (2R)-3-phenyl-2-[(2R)-piperidin-2-yl]propanoate
CID 10490732

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one?
The IUPAC name of (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one (CID 147728581) is (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one.
What is the SMILES notation for (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one?
The canonical SMILES for (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one?
The InChIKey is GXYXQGHOOSMBEZ-JLJPHGGASA-N. The full InChI is InChI=1S/C17H25NO4S/c1-13(17(22-2)15-9-6-10-18-15)16(19)12-23(20,21)11-14-7-4-3-5-8-14/h3-5,7-8,13,15,17-18H,6,9-12H2,1-2H3/t13-,15-,17+/m0/s1.
What are the key properties of (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one?
(3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one has a molecular weight of 339.46 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one is sourced from PubChem (CID 147728581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).