1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

C15H22N2OS — CID 120744866

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H22N2OS/c1-19-8-7-15(18)17-10-13(9-16)14(11-17)12-5-3-2-4-6-12/h2-6,13-14H,7-11,16H2,1H3/t13-,14+/m1/s1
InChIKeyWFZPDAXOUVWUAO-KGLIPLIRSA-N
MW278.42 g/mol
LogP1.94
Rot. Bonds5

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 120744866) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID120744866
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H22N2OS/c1-19-8-7-15(18)17-10-13(9-16)14(11-17)12-5-3-2-4-6-12/h2-6,13-14H,7-11,16H2,1H3/t13-,14+/m1/s1
InChIKeyWFZPDAXOUVWUAO-KGLIPLIRSA-N
XLogP1.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide;hydrochloride
CID 120743515
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
CID 120742801
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 120742950
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-5-oxopentanamide
CID 120745733
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
3-(1-acetylpiperidin-4-yl)-1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120745080
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (CID 120744866) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is WFZPDAXOUVWUAO-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-19-8-7-15(18)17-10-13(9-16)14(11-17)12-5-3-2-4-6-12/h2-6,13-14H,7-11,16H2,1H3/t13-,14+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 278.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 120744866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).