1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C16H23NO2S — CID 72894384

IUPAC1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccsc2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C16H23NO2S/c1-12-9-17(11-16(12,19)14-3-2-4-14)15(18)6-5-13-7-8-20-10-13/h7-8,10,12,14,19H,2-6,9,11H2,1H3/t12-,16+/m1/s1
InChIKeyXVUHKQZIARQOEW-WBMJQRKESA-N
MW293.43 g/mol
LogP2.69
Rot. Bonds4

About 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 72894384) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID72894384
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccsc2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C16H23NO2S/c1-12-9-17(11-16(12,19)14-3-2-4-14)15(18)6-5-13-7-8-20-10-13/h7-8,10,12,14,19H,2-6,9,11H2,1H3/t12-,16+/m1/s1
InChIKeyXVUHKQZIARQOEW-WBMJQRKESA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 72894384) is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is C[C@@H]1CN(C(=O)CCc2ccsc2)C[C@@]1(O)C1CCC1.
What is the InChIKey of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is XVUHKQZIARQOEW-WBMJQRKESA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-9-17(11-16(12,19)14-3-2-4-14)15(18)6-5-13-7-8-20-10-13/h7-8,10,12,14,19H,2-6,9,11H2,1H3/t12-,16+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 72894384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).