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

C15H23ClN2O4S — CID 120750203

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride
SMILESCOCCS(=O)(=O)CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-21-7-8-22(19,20)11-15(18)17-9-13(14(16)10-17)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,16H2,1H3;1H/t13-,14+;/m0./s1
InChIKeyODDKRCPIZQIQBW-LMRHVHIWSA-N
MW362.88 g/mol
LogP0.42
Rot. Bonds6

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride (PubChem CID 120750203) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride
PubChem CID120750203
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride
SMILESCOCCS(=O)(=O)CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-21-7-8-22(19,20)11-15(18)17-9-13(14(16)10-17)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,16H2,1H3;1H/t13-,14+;/m0./s1
InChIKeyODDKRCPIZQIQBW-LMRHVHIWSA-N
XLogP0.42
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3-methoxypropan-1-one;hydrochloride
CID 120749123
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-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-phenylethoxy)ethanone;hydrochloride
CID 120746836
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-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone
CID 95935278

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride (CID 120750203) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride is COCCS(=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-(2-methoxyethylsulfonyl)ethanone;hydrochloride?
The InChIKey is ODDKRCPIZQIQBW-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-21-7-8-22(19,20)11-15(18)17-9-13(14(16)10-17)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,16H2,1H3;1H/t13-,14+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride is sourced from PubChem (CID 120750203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).