1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride

C14H21ClN2O3S — CID 120747325

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
SMILESCCS(=O)(=O)CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C14H20N2O3S.ClH/c1-2-20(18,19)10-14(17)16-8-12(13(15)9-16)11-6-4-3-5-7-11;/h3-7,12-13H,2,8-10,15H2,1H3;1H/t12-,13+;/m0./s1
InChIKeyPNQKICFRHRBSPA-JHEYCYPBSA-N
MW332.85 g/mol
LogP0.80
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride (PubChem CID 120747325) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
PubChem CID120747325
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
SMILESCCS(=O)(=O)CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C14H20N2O3S.ClH/c1-2-20(18,19)10-14(17)16-8-12(13(15)9-16)11-6-4-3-5-7-11;/h3-7,12-13H,2,8-10,15H2,1H3;1H/t12-,13+;/m0./s1
InChIKeyPNQKICFRHRBSPA-JHEYCYPBSA-N
XLogP0.80
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride
CID 120750203
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-cyclopentylsulfonylethanone
CID 120746375
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]-3,3-dimethylpentan-1-one
CID 120749498
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride (CID 120747325) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride is CCS(=O)(=O)CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride?
The InChIKey is PNQKICFRHRBSPA-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H20N2O3S.ClH/c1-2-20(18,19)10-14(17)16-8-12(13(15)9-16)11-6-4-3-5-7-11;/h3-7,12-13H,2,8-10,15H2,1H3;1H/t12-,13+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride has a molecular weight of 332.85 g/mol, XLogP of 0.80, 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-ethylsulfonylethanone;hydrochloride is sourced from PubChem (CID 120747325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).