[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone

C15H24N2OS — CID 72918126

IUPAC[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)cs1
InChIInChI=1S/C15H24N2OS/c1-10(2)13-7-17(8-14(13)16(4)5)15(18)12-6-11(3)19-9-12/h6,9-10,13-14H,7-8H2,1-5H3/t13-,14+/m1/s1
InChIKeyJJBUFWIWCJBISV-KGLIPLIRSA-N
MW280.44 g/mol
LogP2.71
Rot. Bonds3

About [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone

[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone (PubChem CID 72918126) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone
PubChem CID72918126
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)cs1
InChIInChI=1S/C15H24N2OS/c1-10(2)13-7-17(8-14(13)16(4)5)15(18)12-6-11(3)19-9-12/h6,9-10,13-14H,7-8H2,1-5H3/t13-,14+/m1/s1
InChIKeyJJBUFWIWCJBISV-KGLIPLIRSA-N
XLogP2.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone (CID 72918126) is [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)cs1.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The InChIKey is JJBUFWIWCJBISV-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-10(2)13-7-17(8-14(13)16(4)5)15(18)12-6-11(3)19-9-12/h6,9-10,13-14H,7-8H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone?
[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone has a molecular weight of 280.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 72918126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).