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

C15H23ClN2O3S — CID 120747403

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
SMILESCC(C)S(=O)(=O)CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-11(2)21(19,20)10-15(18)17-8-13(14(16)9-17)12-6-4-3-5-7-12;/h3-7,11,13-14H,8-10,16H2,1-2H3;1H/t13-,14+;/m0./s1
InChIKeyQHMJUSHIQOFNQS-LMRHVHIWSA-N
MW346.88 g/mol
LogP1.18
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride (PubChem CID 120747403) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
PubChem CID120747403
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
SMILESCC(C)S(=O)(=O)CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-11(2)21(19,20)10-15(18)17-8-13(14(16)9-17)12-6-4-3-5-7-12;/h3-7,11,13-14H,8-10,16H2,1-2H3;1H/t13-,14+;/m0./s1
InChIKeyQHMJUSHIQOFNQS-LMRHVHIWSA-N
XLogP1.18
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 51.18
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-(2-methoxyethylsulfonyl)ethanone;hydrochloride
CID 120750203
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclopentylsulfonylethanone
CID 120746375
(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride
CID 120760546
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-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
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
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120748435
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
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-propan-2-ylsulfonylethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride (CID 120747403) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride is CC(C)S(=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-propan-2-ylsulfonylethanone;hydrochloride?
The InChIKey is QHMJUSHIQOFNQS-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H22N2O3S.ClH/c1-11(2)21(19,20)10-15(18)17-8-13(14(16)9-17)12-6-4-3-5-7-12;/h3-7,11,13-14H,8-10,16H2,1-2H3;1H/t13-,14+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride has a molecular weight of 346.88 g/mol, XLogP of 1.18, 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-propan-2-ylsulfonylethanone;hydrochloride is sourced from PubChem (CID 120747403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).