2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane

C20H38N2O — CID 166503864

IUPAC2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane
SMILESCCCCC(C[C@@H]1CCCN1C1CC2(CCNCC2)C1)OCC
InChIInChI=1S/C20H38N2O/c1-3-5-8-19(23-4-2)14-17-7-6-13-22(17)18-15-20(16-18)9-11-21-12-10-20/h17-19,21H,3-16H2,1-2H3/t17-,19?/m0/s1
InChIKeyGNHPLYBUYLVJDE-KKFHFHRHSA-N
MW322.54 g/mol
LogP3.97
Rot. Bonds8

About 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane

2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 166503864) has the molecular formula C20H38N2O and a molecular weight of 322.54 g/mol. Its IUPAC name is 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID166503864
Molecular FormulaC20H38N2O
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Name2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane
SMILESCCCCC(C[C@@H]1CCCN1C1CC2(CCNCC2)C1)OCC
InChIInChI=1S/C20H38N2O/c1-3-5-8-19(23-4-2)14-17-7-6-13-22(17)18-15-20(16-18)9-11-21-12-10-20/h17-19,21H,3-16H2,1-2H3/t17-,19?/m0/s1
InChIKeyGNHPLYBUYLVJDE-KKFHFHRHSA-N
XLogP3.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane (CID 166503864) is 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane is CCCCC(C[C@@H]1CCCN1C1CC2(CCNCC2)C1)OCC.
What is the InChIKey of 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is GNHPLYBUYLVJDE-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H38N2O/c1-3-5-8-19(23-4-2)14-17-7-6-13-22(17)18-15-20(16-18)9-11-21-12-10-20/h17-19,21H,3-16H2,1-2H3/t17-,19?/m0/s1.
What are the key properties of 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane?
2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 322.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2-ethoxyhexyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 166503864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).