1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C16H26N2OS — CID 72874500

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCCC[C@H]1CN(C(=O)CCc2ccsc2)C[C@@H]1N(C)C
InChIInChI=1S/C16H26N2OS/c1-4-5-14-10-18(11-15(14)17(2)3)16(19)7-6-13-8-9-20-12-13/h8-9,12,14-15H,4-7,10-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyZCAAMXZOTRRJLB-GJZGRUSLSA-N
MW294.46 g/mol
LogP2.87
Rot. Bonds6

About 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 72874500) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID72874500
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCCC[C@H]1CN(C(=O)CCc2ccsc2)C[C@@H]1N(C)C
InChIInChI=1S/C16H26N2OS/c1-4-5-14-10-18(11-15(14)17(2)3)16(19)7-6-13-8-9-20-12-13/h8-9,12,14-15H,4-7,10-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyZCAAMXZOTRRJLB-GJZGRUSLSA-N
XLogP2.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 72874500) is 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is CCC[C@H]1CN(C(=O)CCc2ccsc2)C[C@@H]1N(C)C.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is ZCAAMXZOTRRJLB-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-4-5-14-10-18(11-15(14)17(2)3)16(19)7-6-13-8-9-20-12-13/h8-9,12,14-15H,4-7,10-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 294.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 72874500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).