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

C15H28N2O4S — CID 100837739

IUPAC(2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)[C@H](C)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C15H28N2O4S/c1-4-9-22(19,20)13(3)15(18)17-10-12(2)14(11-17)16-5-7-21-8-6-16/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyMYENAUAXSOYROB-MJBXVCDLSA-N
MW332.47 g/mol
LogP0.38
Rot. Bonds5

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

(2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one (PubChem CID 100837739) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one
PubChem CID100837739
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name(2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)[C@H](C)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C15H28N2O4S/c1-4-9-22(19,20)13(3)15(18)17-10-12(2)14(11-17)16-5-7-21-8-6-16/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyMYENAUAXSOYROB-MJBXVCDLSA-N
XLogP0.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one?
The IUPAC name of (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one (CID 100837739) is (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one?
The canonical SMILES for (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one is CCCS(=O)(=O)[C@H](C)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1.
What is the InChIKey of (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one?
The InChIKey is MYENAUAXSOYROB-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-4-9-22(19,20)13(3)15(18)17-10-12(2)14(11-17)16-5-7-21-8-6-16/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one?
(2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one has a molecular weight of 332.47 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-propylsulfonylpropan-1-one is sourced from PubChem (CID 100837739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).