butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate

C23H41NO5 — CID 91930395

IUPACbutyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate
SMILESCCCCOC(=O)CCCCCCC1(CCOC(C)=O)COC2(CCCCC2)N1
InChIInChI=1S/C23H41NO5/c1-3-4-17-28-21(26)12-8-5-6-9-13-22(16-18-27-20(2)25)19-29-23(24-22)14-10-7-11-15-23/h24H,3-19H2,1-2H3
InChIKeyBLQWJTMNUFZLPS-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.64
Rot. Bonds13

About butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate

butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate (PubChem CID 91930395) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate
PubChem CID91930395
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Namebutyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate
SMILESCCCCOC(=O)CCCCCCC1(CCOC(C)=O)COC2(CCCCC2)N1
InChIInChI=1S/C23H41NO5/c1-3-4-17-28-21(26)12-8-5-6-9-13-22(16-18-27-20(2)25)19-29-23(24-22)14-10-7-11-15-23/h24H,3-19H2,1-2H3
InChIKeyBLQWJTMNUFZLPS-UHFFFAOYSA-N
XLogP4.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate?
The IUPAC name of butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate (CID 91930395) is butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate.
What is the SMILES notation for butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate?
The canonical SMILES for butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate is CCCCOC(=O)CCCCCCC1(CCOC(C)=O)COC2(CCCCC2)N1.
What is the InChIKey of butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate?
The InChIKey is BLQWJTMNUFZLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO5/c1-3-4-17-28-21(26)12-8-5-6-9-13-22(16-18-27-20(2)25)19-29-23(24-22)14-10-7-11-15-23/h24H,3-19H2,1-2H3.
What are the key properties of butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate?
butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate has a molecular weight of 411.58 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[3-(2-acetyloxyethyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]heptanoate is sourced from PubChem (CID 91930395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).