1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone

C17H24N2O3S2 — CID 120744784

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
SMILESNC[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O3S2/c18-8-14-9-19(10-16(14)13-4-2-1-3-5-13)17(20)11-23-15-6-7-24(21,22)12-15/h1-5,14-16H,6-12,18H2/t14-,15?,16+/m1/s1
InChIKeyPWKGEKZREKRHHX-TUOGLVOQSA-N
MW368.52 g/mol
LogP1.11
Rot. Bonds5

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone (PubChem CID 120744784) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
PubChem CID120744784
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
SMILESNC[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O3S2/c18-8-14-9-19(10-16(14)13-4-2-1-3-5-13)17(20)11-23-15-6-7-24(21,22)12-15/h1-5,14-16H,6-12,18H2/t14-,15?,16+/m1/s1
InChIKeyPWKGEKZREKRHHX-TUOGLVOQSA-N
XLogP1.11
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride
CID 120749141
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 120741994
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120743012
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 120744868
2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 120745481

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone (CID 120744784) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone is NC[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone?
The InChIKey is PWKGEKZREKRHHX-TUOGLVOQSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c18-8-14-9-19(10-16(14)13-4-2-1-3-5-13)17(20)11-23-15-6-7-24(21,22)12-15/h1-5,14-16H,6-12,18H2/t14-,15?,16+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone has a molecular weight of 368.52 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone is sourced from PubChem (CID 120744784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).