[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone

C18H20N2O3S — CID 120747550

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)17-10-6-5-9-14(17)18(21)20-11-15(16(19)12-20)13-7-3-2-4-8-13/h2-10,15-16H,11-12,19H2,1H3/t15-,16+/m0/s1
InChIKeyPOQQOSHGIIXZRQ-JKSUJKDBSA-N
MW344.44 g/mol
LogP1.66
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone (PubChem CID 120747550) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
PubChem CID120747550
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)17-10-6-5-9-14(17)18(21)20-11-15(16(19)12-20)13-7-3-2-4-8-13/h2-10,15-16H,11-12,19H2,1H3/t15-,16+/m0/s1
InChIKeyPOQQOSHGIIXZRQ-JKSUJKDBSA-N
XLogP1.66
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 120748480
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120749297
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
CID 120747556
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120750022

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone (CID 120747550) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccccc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone?
The InChIKey is POQQOSHGIIXZRQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24(22,23)17-10-6-5-9-14(17)18(21)20-11-15(16(19)12-20)13-7-3-2-4-8-13/h2-10,15-16H,11-12,19H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone has a molecular weight of 344.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone is sourced from PubChem (CID 120747550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).