9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane

C19H30N2OS — CID 56904269

IUPAC9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESc1sc(CN2CCC3(CCOCC3)CC2)cc1CN1CCCC1
InChIInChI=1S/C19H30N2OS/c1-2-8-20(7-1)14-17-13-18(23-16-17)15-21-9-3-19(4-10-21)5-11-22-12-6-19/h13,16H,1-12,14-15H2
InChIKeyANCURUXORORQPU-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.74
Rot. Bonds4

About 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane

9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 56904269) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID56904269
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESc1sc(CN2CCC3(CCOCC3)CC2)cc1CN1CCCC1
InChIInChI=1S/C19H30N2OS/c1-2-8-20(7-1)14-17-13-18(23-16-17)15-21-9-3-19(4-10-21)5-11-22-12-6-19/h13,16H,1-12,14-15H2
InChIKeyANCURUXORORQPU-UHFFFAOYSA-N
XLogP3.74
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane (CID 56904269) is 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane is c1sc(CN2CCC3(CCOCC3)CC2)cc1CN1CCCC1.
What is the InChIKey of 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is ANCURUXORORQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-2-8-20(7-1)14-17-13-18(23-16-17)15-21-9-3-19(4-10-21)5-11-22-12-6-19/h13,16H,1-12,14-15H2.
What are the key properties of 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane?
9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 334.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 56904269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).