ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

C15H27N3O4 — CID 168886053

IUPACditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CNCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18(17)13(20)22-15(4,5)6/h10-11,16H,7-9H2,1-6H3
InChIKeyQEWUKJSCPUYFBL-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.12
Rot. Bonds

About ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 168886053) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID168886053
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nameditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CNCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18(17)13(20)22-15(4,5)6/h10-11,16H,7-9H2,1-6H3
InChIKeyQEWUKJSCPUYFBL-UHFFFAOYSA-N
XLogP2.12
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168885528
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carboxylate
CID 98051504
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 168886053) is ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is CC(C)(C)OC(=O)N1C2CNCC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is QEWUKJSCPUYFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18(17)13(20)22-15(4,5)6/h10-11,16H,7-9H2,1-6H3.
What are the key properties of ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 168886053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).