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

C17H24N2O3S — CID 120746375

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone
SMILESN[C@@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O3S/c18-16-11-19(10-15(16)13-6-2-1-3-7-13)17(20)12-23(21,22)14-8-4-5-9-14/h1-3,6-7,14-16H,4-5,8-12,18H2/t15-,16+/m0/s1
InChIKeyXWXHDOBUMUBVLM-JKSUJKDBSA-N
MW336.46 g/mol
LogP1.30
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone (PubChem CID 120746375) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone
PubChem CID120746375
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone
SMILESN[C@@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O3S/c18-16-11-19(10-15(16)13-6-2-1-3-7-13)17(20)12-23(21,22)14-8-4-5-9-14/h1-3,6-7,14-16H,4-5,8-12,18H2/t15-,16+/m0/s1
InChIKeyXWXHDOBUMUBVLM-JKSUJKDBSA-N
XLogP1.30
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
CID 120747403
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride
CID 120750203
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
2-cyclopentylsulfonyl-1-[4-[[(1R)-2-phenylcyclopropyl]methoxymethyl]piperazin-1-yl]ethanone
CID 167140841
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 120750246
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 120748674
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
CID 120747837
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone (CID 120746375) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone is N[C@@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone?
The InChIKey is XWXHDOBUMUBVLM-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24N2O3S/c18-16-11-19(10-15(16)13-6-2-1-3-7-13)17(20)12-23(21,22)14-8-4-5-9-14/h1-3,6-7,14-16H,4-5,8-12,18H2/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone has a molecular weight of 336.46 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone is sourced from PubChem (CID 120746375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).