3,8-diazabicyclo[3.2.1]octane-1-carboxamide

C7H13N3O — CID 171853747

IUPAC3,8-diazabicyclo[3.2.1]octane-1-carboxamide
SMILESNC(=O)C12CCC(CNC1)N2
InChIInChI=1S/C7H13N3O/c8-6(11)7-2-1-5(10-7)3-9-4-7/h5,9-10H,1-4H2,(H2,8,11)
InChIKeyKPNJZUHIRIGBMS-UHFFFAOYSA-N
MW155.20 g/mol
LogP-1.43
Rot. Bonds1

About 3,8-diazabicyclo[3.2.1]octane-1-carboxamide

3,8-diazabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 171853747) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]octane-1-carboxamide
PubChem CID171853747
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name3,8-diazabicyclo[3.2.1]octane-1-carboxamide
SMILESNC(=O)C12CCC(CNC1)N2
InChIInChI=1S/C7H13N3O/c8-6(11)7-2-1-5(10-7)3-9-4-7/h5,9-10H,1-4H2,(H2,8,11)
InChIKeyKPNJZUHIRIGBMS-UHFFFAOYSA-N
XLogP-1.43
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of 3,8-diazabicyclo[3.2.1]octane-1-carboxamide (CID 171853747) is 3,8-diazabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]octane-1-carboxamide is NC(=O)C12CCC(CNC1)N2.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is KPNJZUHIRIGBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c8-6(11)7-2-1-5(10-7)3-9-4-7/h5,9-10H,1-4H2,(H2,8,11).
What are the key properties of 3,8-diazabicyclo[3.2.1]octane-1-carboxamide?
3,8-diazabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 155.20 g/mol, XLogP of -1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 171853747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).