ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate

C14H24N2O2 — CID 83986025

IUPACethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate
SMILESCCOC(=O)C1C2C(CN1CC)C1CCN2CC1
InChIInChI=1S/C14H24N2O2/c1-3-15-9-11-10-5-7-16(8-6-10)12(11)13(15)14(17)18-4-2/h10-13H,3-9H2,1-2H3
InChIKeyMIITVEIDALATPT-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.96
Rot. Bonds3

About ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate

ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate (PubChem CID 83986025) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate
PubChem CID83986025
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nameethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate
SMILESCCOC(=O)C1C2C(CN1CC)C1CCN2CC1
InChIInChI=1S/C14H24N2O2/c1-3-15-9-11-10-5-7-16(8-6-10)12(11)13(15)14(17)18-4-2/h10-13H,3-9H2,1-2H3
InChIKeyMIITVEIDALATPT-UHFFFAOYSA-N
XLogP0.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 124506757
1-(4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)butan-2-amine
CID 83986048
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
2-(4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)-N-methylethanamine
CID 112541055
ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate
CID 175505194
ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate
CID 69270639
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
methyl 2-amino-3-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propanoate
CID 83985995
ethyl thiirane-2-carboxylate
CID 12518686
4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile
CID 112541060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate (CID 83986025) is ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate is CCOC(=O)C1C2C(CN1CC)C1CCN2CC1.
What is the InChIKey of ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate?
The InChIKey is MIITVEIDALATPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-3-15-9-11-10-5-7-16(8-6-10)12(11)13(15)14(17)18-4-2/h10-13H,3-9H2,1-2H3.
What are the key properties of ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate?
ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate is sourced from PubChem (CID 83986025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).