(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one

C17H26N2O2S — CID 95278906

IUPAC(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(CN(C)[C@H](C)C(=O)N2CCCC2)ccc1SC
InChIInChI=1S/C17H26N2O2S/c1-13(17(20)19-9-5-6-10-19)18(2)12-14-7-8-16(22-4)15(11-14)21-3/h7-8,11,13H,5-6,9-10,12H2,1-4H3/t13-/m1/s1
InChIKeyOKRSSACZXGZXQD-CYBMUJFWSA-N
MW322.47 g/mol
LogP2.86
Rot. Bonds6

About (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 95278906) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID95278906
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(CN(C)[C@H](C)C(=O)N2CCCC2)ccc1SC
InChIInChI=1S/C17H26N2O2S/c1-13(17(20)19-9-5-6-10-19)18(2)12-14-7-8-16(22-4)15(11-14)21-3/h7-8,11,13H,5-6,9-10,12H2,1-4H3/t13-/m1/s1
InChIKeyOKRSSACZXGZXQD-CYBMUJFWSA-N
XLogP2.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(4-methylphenyl)methyl]amino]-1-piperidin-1-ylpropan-1-one
CID 78786460
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78820444
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
2-[(4-ethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78786280
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide
CID 52504436
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119309860
1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
CID 78786374
3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid
CID 122028876
(2R)-2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 124757474
2-[(3-methoxyphenyl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 78787759
(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 124506995
3-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 119759977

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 95278906) is (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one is COc1cc(CN(C)[C@H](C)C(=O)N2CCCC2)ccc1SC.
What is the InChIKey of (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is OKRSSACZXGZXQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13(17(20)19-9-5-6-10-19)18(2)12-14-7-8-16(22-4)15(11-14)21-3/h7-8,11,13H,5-6,9-10,12H2,1-4H3/t13-/m1/s1.
What are the key properties of (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 322.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 95278906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).