[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C15H24N2OS — CID 70731861

IUPAC[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCCC[C@@H]1CN(C(=O)c2sccc2C)C[C@H]1N(C)C
InChIInChI=1S/C15H24N2OS/c1-5-6-12-9-17(10-13(12)16(3)4)15(18)14-11(2)7-8-19-14/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyJXDJDBSYSCIVDS-CHWSQXEVSA-N
MW280.44 g/mol
LogP2.86
Rot. Bonds4

About [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 70731861) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID70731861
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCCC[C@@H]1CN(C(=O)c2sccc2C)C[C@H]1N(C)C
InChIInChI=1S/C15H24N2OS/c1-5-6-12-9-17(10-13(12)16(3)4)15(18)14-11(2)7-8-19-14/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyJXDJDBSYSCIVDS-CHWSQXEVSA-N
XLogP2.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 70731861) is [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is CCC[C@@H]1CN(C(=O)c2sccc2C)C[C@H]1N(C)C.
What is the InChIKey of [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is JXDJDBSYSCIVDS-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-5-6-12-9-17(10-13(12)16(3)4)15(18)14-11(2)7-8-19-14/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 280.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 70731861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).