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

C19H23ClN2OS — CID 120748335

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
SMILESCSC(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccccc1.Cl
InChIInChI=1S/C19H22N2OS.ClH/c1-23-18(15-10-6-3-7-11-15)19(22)21-12-16(17(20)13-21)14-8-4-2-5-9-14;/h2-11,16-18H,12-13,20H2,1H3;1H/t16-,17+,18?;/m0./s1
InChIKeyTXNKCCZRSULGAD-NMVUSRFUSA-N
MW362.93 g/mol
LogP3.47
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride (PubChem CID 120748335) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
PubChem CID120748335
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
SMILESCSC(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccccc1.Cl
InChIInChI=1S/C19H22N2OS.ClH/c1-23-18(15-10-6-3-7-11-15)19(22)21-12-16(17(20)13-21)14-8-4-2-5-9-14;/h2-11,16-18H,12-13,20H2,1H3;1H/t16-,17+,18?;/m0./s1
InChIKeyTXNKCCZRSULGAD-NMVUSRFUSA-N
XLogP3.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
CID 120749077
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride
CID 120749079
(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
CID 124610291
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120750343
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride
CID 120747655
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride (CID 120748335) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride is CSC(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccccc1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is TXNKCCZRSULGAD-NMVUSRFUSA-N. The full InChI is InChI=1S/C19H22N2OS.ClH/c1-23-18(15-10-6-3-7-11-15)19(22)21-12-16(17(20)13-21)14-8-4-2-5-9-14;/h2-11,16-18H,12-13,20H2,1H3;1H/t16-,17+,18?;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 362.93 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 120748335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).