1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone

C16H23NO3S — CID 135050367

IUPAC1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-12(18)14-10-17(16(2,3)4)11-15(14)21(19,20)13-8-6-5-7-9-13/h5-9,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyGRZKISBBCGARCQ-LSDHHAIUSA-N
MW309.43 g/mol
LogP2.15
Rot. Bonds3

About 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone

1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone (PubChem CID 135050367) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone
PubChem CID135050367
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-12(18)14-10-17(16(2,3)4)11-15(14)21(19,20)13-8-6-5-7-9-13/h5-9,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyGRZKISBBCGARCQ-LSDHHAIUSA-N
XLogP2.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohex-3-en-1-yl(3-(phenylsulfonyl)pyrrolidin-1-yl)methanone
CID 71805599
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 134373677
CID 134958319
CID 134958319
1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone
CID 135050136
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone
CID 135050190
1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone
CID 135050365
1-[(3S,4S)-4-(benzenesulfonyl)-1-butan-2-ylpyrrolidin-3-yl]ethanone
CID 135050366
trans-Methyl-3-(phenylsulfonyl)-1-propylpyrrolidin-2-one
CID 139191756
2-Ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 145184231
methyl (3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 92579126
1-[(1R,2S)-2-(benzenesulfonylmethyl)cyclohexyl]piperidin-4-one
CID 10449631

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone (CID 135050367) is 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone is CC(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone?
The InChIKey is GRZKISBBCGARCQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(18)14-10-17(16(2,3)4)11-15(14)21(19,20)13-8-6-5-7-9-13/h5-9,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone?
1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone has a molecular weight of 309.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(benzenesulfonyl)-1-tert-butylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 135050367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).