[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone

C15H22N2OS — CID 125146017

IUPAC[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCNC[C@H]1CCN(C(=O)c2ccc(CSC)cc2)C1
InChIInChI=1S/C15H22N2OS/c1-16-9-13-7-8-17(10-13)15(18)14-5-3-12(4-6-14)11-19-2/h3-6,13,16H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyBUBDXCMZPMACNH-CYBMUJFWSA-N
MW278.42 g/mol
LogP2.23
Rot. Bonds5

About [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone

[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (PubChem CID 125146017) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
PubChem CID125146017
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCNC[C@H]1CCN(C(=O)c2ccc(CSC)cc2)C1
InChIInChI=1S/C15H22N2OS/c1-16-9-13-7-8-17(10-13)15(18)14-5-3-12(4-6-14)11-19-2/h3-6,13,16H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyBUBDXCMZPMACNH-CYBMUJFWSA-N
XLogP2.23
TPSA32.34 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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541802
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 119538355
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124575021
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540253
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
N,2-dimethyl-N-[[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]propanamide;hydrochloride
CID 119540388
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (CID 125146017) is [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is CNC[C@H]1CCN(C(=O)c2ccc(CSC)cc2)C1.
What is the InChIKey of [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The InChIKey is BUBDXCMZPMACNH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-16-9-13-7-8-17(10-13)15(18)14-5-3-12(4-6-14)11-19-2/h3-6,13,16H,7-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone has a molecular weight of 278.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 125146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).