(2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one

C15H28N2O2S — CID 98785151

IUPAC(2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCC[C@@H]1CN(C(=O)[C@H](C)CSC)C[C@@H]1N1CCOCC1
InChIInChI=1S/C15H28N2O2S/c1-4-13-9-17(15(18)12(2)11-20-3)10-14(13)16-5-7-19-8-6-16/h12-14H,4-11H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyWJPHOTZCYHLDCQ-MCIONIFRSA-N
MW300.47 g/mol
LogP1.55
Rot. Bonds5

About (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one

(2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one (PubChem CID 98785151) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
PubChem CID98785151
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name(2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCC[C@@H]1CN(C(=O)[C@H](C)CSC)C[C@@H]1N1CCOCC1
InChIInChI=1S/C15H28N2O2S/c1-4-13-9-17(15(18)12(2)11-20-3)10-14(13)16-5-7-19-8-6-16/h12-14H,4-11H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyWJPHOTZCYHLDCQ-MCIONIFRSA-N
XLogP1.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-2-propan-2-ylsulfonylethanone
CID 71872134
1-[(2S)-1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-2-one
CID 98787422
1-(3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-2-thiophen-3-ylpropan-1-one
CID 71927855
[(2R)-1,4-dioxan-2-yl]-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 98787381
[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-(6-methoxypyridazin-3-yl)methanone
CID 97026691
2-amino-1-(3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 155954092
[(3S,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 96996371
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 96996283
[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanone
CID 97026725
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 96997048
1-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 97026542
(2R)-2-amino-1-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)propan-1-one
CID 119899591

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one (CID 98785151) is (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one is CC[C@@H]1CN(C(=O)[C@H](C)CSC)C[C@@H]1N1CCOCC1.
What is the InChIKey of (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The InChIKey is WJPHOTZCYHLDCQ-MCIONIFRSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-4-13-9-17(15(18)12(2)11-20-3)10-14(13)16-5-7-19-8-6-16/h12-14H,4-11H2,1-3H3/t12-,13-,14+/m1/s1.
What are the key properties of (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
(2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one has a molecular weight of 300.47 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 98785151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).