tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C20H31N3O3 — CID 18540402

IUPACtert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(CCCCc3ccncc3)CC(C1)O2
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(24)23-14-17-12-22(13-18(15-23)25-17)11-5-4-6-16-7-9-21-10-8-16/h7-10,17-18H,4-6,11-15H2,1-3H3
InChIKeySONYEDUXMHCFAB-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 18540402) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID18540402
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(CCCCc3ccncc3)CC(C1)O2
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(24)23-14-17-12-22(13-18(15-23)25-17)11-5-4-6-16-7-9-21-10-8-16/h7-10,17-18H,4-6,11-15H2,1-3H3
InChIKeySONYEDUXMHCFAB-UHFFFAOYSA-N
XLogP2.72
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 164518063
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate
CID 11617530
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 126817264
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 18540402) is tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CN(CCCCc3ccncc3)CC(C1)O2.
What is the InChIKey of tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is SONYEDUXMHCFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-20(2,3)26-19(24)23-14-17-12-22(13-18(15-23)25-17)11-5-4-6-16-7-9-21-10-8-16/h7-10,17-18H,4-6,11-15H2,1-3H3.
What are the key properties of tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 18540402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).