ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate

C20H29NO4 — CID 132565858

IUPACethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2(C)CC3(CC(C)(C)N2)OCCO3)cc1
InChIInChI=1S/C20H29NO4/c1-5-23-17(22)16-8-6-15(7-9-16)12-19(4)14-20(24-10-11-25-20)13-18(2,3)21-19/h6-9,21H,5,10-14H2,1-4H3
InChIKeyDWNQTHLUXDYFDF-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.07
Rot. Bonds4

About ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate

ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate (PubChem CID 132565858) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate
PubChem CID132565858
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2(C)CC3(CC(C)(C)N2)OCCO3)cc1
InChIInChI=1S/C20H29NO4/c1-5-23-17(22)16-8-6-15(7-9-16)12-19(4)14-20(24-10-11-25-20)13-18(2,3)21-19/h6-9,21H,5,10-14H2,1-4H3
InChIKeyDWNQTHLUXDYFDF-UHFFFAOYSA-N
XLogP3.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate
CID 145238057
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate (CID 132565858) is ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate is CCOC(=O)c1ccc(CC2(C)CC3(CC(C)(C)N2)OCCO3)cc1.
What is the InChIKey of ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate?
The InChIKey is DWNQTHLUXDYFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-23-17(22)16-8-6-15(7-9-16)12-19(4)14-20(24-10-11-25-20)13-18(2,3)21-19/h6-9,21H,5,10-14H2,1-4H3.
What are the key properties of ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate?
ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate has a molecular weight of 347.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate is sourced from PubChem (CID 132565858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).