tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane

C13H26N2O2 — CID 168903998

IUPACtert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2CCC(C1)N2
InChIInChI=1S/C11H20N2O2.C2H6/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;1-2/h8-9,12H,4-7H2,1-3H3;1-2H3
InChIKeyOUBUYZJDBJFYHE-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.38
Rot. Bonds

About tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane

tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane (PubChem CID 168903998) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
PubChem CID168903998
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nametert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2CCC(C1)N2
InChIInChI=1S/C11H20N2O2.C2H6/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;1-2/h8-9,12H,4-7H2,1-3H3;1-2H3
InChIKeyOUBUYZJDBJFYHE-UHFFFAOYSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane 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

tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 53415348
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 122507916
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane?
The IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane (CID 168903998) is tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane?
The canonical SMILES for tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC2CCC(C1)N2.
What is the InChIKey of tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane?
The InChIKey is OUBUYZJDBJFYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C2H6/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;1-2/h8-9,12H,4-7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane?
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane has a molecular weight of 242.36 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane is sourced from PubChem (CID 168903998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).