propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate

C13H22N2O2 — CID 90807761

IUPACpropyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate
SMILESCCCOC(=O)N1CC2CC3CC1CN(C3)C2
InChIInChI=1S/C13H22N2O2/c1-2-3-17-13(16)15-8-11-4-10-5-12(15)9-14(6-10)7-11/h10-12H,2-9H2,1H3
InChIKeyDBVMKXIEDPPLLZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.56
Rot. Bonds2

About propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate

propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate (PubChem CID 90807761) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate.

Molecular Properties

Compound Namepropyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate
PubChem CID90807761
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namepropyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate
SMILESCCCOC(=O)N1CC2CC3CC1CN(C3)C2
InChIInChI=1S/C13H22N2O2/c1-2-3-17-13(16)15-8-11-4-10-5-12(15)9-14(6-10)7-11/h10-12H,2-9H2,1H3
InChIKeyDBVMKXIEDPPLLZ-UHFFFAOYSA-N
XLogP1.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 58488104
butyl 5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154684272
butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175884225
tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane
CID 143611070
propyl 4-sulfanylpiperidine-1-carboxylate
CID 142541970
propyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598948
tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 166056785
ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 130543565
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
propyl azepane-1-carboxylate
CID 91585333
methyl 2-azabicyclo[2.2.2]octane-2-carboxylate
CID 130165644

Frequently Asked Questions

What is the IUPAC name of propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate?
The IUPAC name of propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate (CID 90807761) is propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate.
What is the SMILES notation for propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate?
The canonical SMILES for propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate is CCCOC(=O)N1CC2CC3CC1CN(C3)C2.
What is the InChIKey of propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate?
The InChIKey is DBVMKXIEDPPLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-2-3-17-13(16)15-8-11-4-10-5-12(15)9-14(6-10)7-11/h10-12H,2-9H2,1H3.
What are the key properties of propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate?
propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,4-diazatricyclo[4.3.1.13,8]undecane-4-carboxylate is sourced from PubChem (CID 90807761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).