1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone

C14H20N2O2S — CID 91792162

IUPAC1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@H](O)[C@@H](N2CCCC2)C1
InChIInChI=1S/C14H20N2O2S/c17-13-9-16(8-12(13)15-4-1-2-5-15)14(18)7-11-3-6-19-10-11/h3,6,10,12-13,17H,1-2,4-5,7-9H2/t12-,13-/m0/s1
InChIKeyQRDCQYKLAROUES-STQMWFEESA-N
MW280.39 g/mol
LogP0.96
Rot. Bonds3

About 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 91792162) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID91792162
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@H](O)[C@@H](N2CCCC2)C1
InChIInChI=1S/C14H20N2O2S/c17-13-9-16(8-12(13)15-4-1-2-5-15)14(18)7-11-3-6-19-10-11/h3,6,10,12-13,17H,1-2,4-5,7-9H2/t12-,13-/m0/s1
InChIKeyQRDCQYKLAROUES-STQMWFEESA-N
XLogP0.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[(3R,4R)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 133265703
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
1-(3-piperazin-1-ylazetidin-1-yl)-2-thiophen-3-ylethanone
CID 66202821
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
1-[1-(2-thiophen-3-ylacetyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121154068
(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-thiophen-3-ylethanone
CID 136527078
1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-thiophen-3-ylethanone
CID 162636606
1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 29181741
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 91792162) is 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1C[C@H](O)[C@@H](N2CCCC2)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is QRDCQYKLAROUES-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-13-9-16(8-12(13)15-4-1-2-5-15)14(18)7-11-3-6-19-10-11/h3,6,10,12-13,17H,1-2,4-5,7-9H2/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 280.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 91792162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).