1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C18H28N2O2S — CID 70734552

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H28N2O2S/c21-13-17-12-20(18(22)5-4-15-6-9-23-14-15)11-16(17)10-19-7-2-1-3-8-19/h6,9,14,16-17,21H,1-5,7-8,10-13H2/t16-,17-/m1/s1
InChIKeyURQKSLAUVIZEGU-IAGOWNOFSA-N
MW336.50 g/mol
LogP2.23
Rot. Bonds6

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

1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 70734552) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID70734552
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H28N2O2S/c21-13-17-12-20(18(22)5-4-15-6-9-23-14-15)11-16(17)10-19-7-2-1-3-8-19/h6,9,14,16-17,21H,1-5,7-8,10-13H2/t16-,17-/m1/s1
InChIKeyURQKSLAUVIZEGU-IAGOWNOFSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 70734552) is 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is URQKSLAUVIZEGU-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28N2O2S/c21-13-17-12-20(18(22)5-4-15-6-9-23-14-15)11-16(17)10-19-7-2-1-3-8-19/h6,9,14,16-17,21H,1-5,7-8,10-13H2/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 336.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 70734552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).