ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C20H33N3O4 — CID 146627311

IUPACethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1CC2CCC1CC2N1CC(OC(=O)N2CCCCCC2)C1
InChIInChI=1S/C20H33N3O4/c1-2-26-20(25)23-12-15-7-8-16(23)11-18(15)22-13-17(14-22)27-19(24)21-9-5-3-4-6-10-21/h15-18H,2-14H2,1H3
InChIKeyOVEGMMNUZWRQJQ-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.69
Rot. Bonds3

About ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 146627311) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID146627311
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Nameethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1CC2CCC1CC2N1CC(OC(=O)N2CCCCCC2)C1
InChIInChI=1S/C20H33N3O4/c1-2-26-20(25)23-12-15-7-8-16(23)11-18(15)22-13-17(14-22)27-19(24)21-9-5-3-4-6-10-21/h15-18H,2-14H2,1H3
InChIKeyOVEGMMNUZWRQJQ-UHFFFAOYSA-N
XLogP2.69
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

ethyl (4R)-5-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 59922428
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 117050606
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 2-(4-cyclopropylpiperazin-1-yl)-2-oxoacetate
CID 61443814
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 5-azatricyclo[4.3.1.03,10]decane-5-carboxylate
CID 24978265
(3-aminocyclobutyl) pyrrolidine-1-carboxylate
CID 79346584
ethyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 78992352
ethyl (2S)-2-ethoxypiperidine-1-carboxylate
CID 92983244
(3-aminocyclohexyl) pyrrolidine-1-carboxylate
CID 79465438

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 146627311) is ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)N1CC2CCC1CC2N1CC(OC(=O)N2CCCCCC2)C1.
What is the InChIKey of ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is OVEGMMNUZWRQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-2-26-20(25)23-12-15-7-8-16(23)11-18(15)22-13-17(14-22)27-19(24)21-9-5-3-4-6-10-21/h15-18H,2-14H2,1H3.
What are the key properties of ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 146627311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).