[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

C15H22N2O2S — CID 72918900

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1
InChIInChI=1S/C15H22N2O2S/c18-10-14-9-17(15(19)12-3-6-20-11-12)8-13(14)7-16-4-1-2-5-16/h3,6,11,13-14,18H,1-2,4-5,7-10H2/t13-,14-/m1/s1
InChIKeyIVXMMNXAJAQKCC-ZIAGYGMSSA-N
MW294.42 g/mol
LogP1.52
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 72918900) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID72918900
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1
InChIInChI=1S/C15H22N2O2S/c18-10-14-9-17(15(19)12-3-6-20-11-12)8-13(14)7-16-4-1-2-5-16/h3,6,11,13-14,18H,1-2,4-5,7-10H2/t13-,14-/m1/s1
InChIKeyIVXMMNXAJAQKCC-ZIAGYGMSSA-N
XLogP1.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 72918900) is [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is IVXMMNXAJAQKCC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-10-14-9-17(15(19)12-3-6-20-11-12)8-13(14)7-16-4-1-2-5-16/h3,6,11,13-14,18H,1-2,4-5,7-10H2/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 294.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 72918900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).