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

C16H23ClN2O3S2 — CID 120749141

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O3S2.ClH/c17-15-9-18(8-14(15)12-4-2-1-3-5-12)16(19)10-22-13-6-7-23(20,21)11-13;/h1-5,13-15H,6-11,17H2;1H/t13?,14-,15+;/m0./s1
InChIKeyFLDOYVDRGRFWCZ-WDIUJWGESA-N
MW390.96 g/mol
LogP1.28
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride (PubChem CID 120749141) has the molecular formula C16H23ClN2O3S2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride
PubChem CID120749141
Molecular FormulaC16H23ClN2O3S2
Molecular Weight390.96 g/mol
Exact Mass390.08
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O3S2.ClH/c17-15-9-18(8-14(15)12-4-2-1-3-5-12)16(19)10-22-13-6-7-23(20,21)11-13;/h1-5,13-15H,6-11,17H2;1H/t13?,14-,15+;/m0./s1
InChIKeyFLDOYVDRGRFWCZ-WDIUJWGESA-N
XLogP1.28
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
CID 120744784
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
CID 120748205
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-ethylsulfonylethanone;hydrochloride
CID 120747325
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 120750141
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
CID 120750129
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
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-(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-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride (CID 120749141) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride?
The InChIKey is FLDOYVDRGRFWCZ-WDIUJWGESA-N. The full InChI is InChI=1S/C16H22N2O3S2.ClH/c17-15-9-18(8-14(15)12-4-2-1-3-5-12)16(19)10-22-13-6-7-23(20,21)11-13;/h1-5,13-15H,6-11,17H2;1H/t13?,14-,15+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 1.28, 4 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-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 120749141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).