[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone

C19H22N2OS — CID 120748120

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C19H22N2OS/c1-23-13-14-7-9-16(10-8-14)19(22)21-11-17(18(20)12-21)15-5-3-2-4-6-15/h2-10,17-18H,11-13,20H2,1H3/t17-,18+/m0/s1
InChIKeyGVDMUGFHJDFKST-ZWKOTPCHSA-N
MW326.47 g/mol
LogP3.12
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (PubChem CID 120748120) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
PubChem CID120748120
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C19H22N2OS/c1-23-13-14-7-9-16(10-8-14)19(22)21-11-17(18(20)12-21)15-5-3-2-4-6-15/h2-10,17-18H,11-13,20H2,1H3/t17-,18+/m0/s1
InChIKeyGVDMUGFHJDFKST-ZWKOTPCHSA-N
XLogP3.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120746283
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 120746078
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride
CID 120749703
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone
CID 120748606
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
CID 120749077
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (CID 120748120) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is CSCc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The InChIKey is GVDMUGFHJDFKST-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-23-13-14-7-9-16(10-8-14)19(22)21-11-17(18(20)12-21)15-5-3-2-4-6-15/h2-10,17-18H,11-13,20H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone has a molecular weight of 326.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 120748120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).