ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate

C21H38N2O2 — CID 22975754

IUPACethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate
SMILESCCOC(=O)CC1CCC2(CC1)CCN(CCC1CCNCC1)CC2
InChIInChI=1S/C21H38N2O2/c1-2-25-20(24)17-19-3-8-21(9-4-19)10-15-23(16-11-21)14-7-18-5-12-22-13-6-18/h18-19,22H,2-17H2,1H3
InChIKeyDHMHPLOSTDCUBV-UHFFFAOYSA-N
MW350.55 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate

ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate (PubChem CID 22975754) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate
PubChem CID22975754
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Nameethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate
SMILESCCOC(=O)CC1CCC2(CC1)CCN(CCC1CCNCC1)CC2
InChIInChI=1S/C21H38N2O2/c1-2-25-20(24)17-19-3-8-21(9-4-19)10-15-23(16-11-21)14-7-18-5-12-22-13-6-18/h18-19,22H,2-17H2,1H3
InChIKeyDHMHPLOSTDCUBV-UHFFFAOYSA-N
XLogP3.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate (CID 22975754) is ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate is CCOC(=O)CC1CCC2(CC1)CCN(CCC1CCNCC1)CC2.
What is the InChIKey of ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate?
The InChIKey is DHMHPLOSTDCUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-2-25-20(24)17-19-3-8-21(9-4-19)10-15-23(16-11-21)14-7-18-5-12-22-13-6-18/h18-19,22H,2-17H2,1H3.
What are the key properties of ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate?
ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate has a molecular weight of 350.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-piperidin-4-ylethyl)-3-azaspiro[5.5]undecan-9-yl]acetate is sourced from PubChem (CID 22975754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).