3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide

C9H17N3O — CID 60796247

IUPAC3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNC1(C(N)=O)CN2CCC1CC2
InChIInChI=1S/C9H17N3O/c1-11-9(8(10)13)6-12-4-2-7(9)3-5-12/h7,11H,2-6H2,1H3,(H2,10,13)
InChIKeySFPGADQZLFOXJV-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.84
Rot. Bonds2

About 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide

3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 60796247) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID60796247
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNC1(C(N)=O)CN2CCC1CC2
InChIInChI=1S/C9H17N3O/c1-11-9(8(10)13)6-12-4-2-7(9)3-5-12/h7,11H,2-6H2,1H3,(H2,10,13)
InChIKeySFPGADQZLFOXJV-UHFFFAOYSA-N
XLogP-0.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 54891722
1-(methylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853335
4-(cyclopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxamide
CID 105365360
3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 20568205
3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 62353267
N-cyclopropyl-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 167964595
2,3-dimethyl-1-(methylamino)cyclohexane-1-carboxamide
CID 64754738
1-(methylamino)-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1-carboxamide
CID 130490614
1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
CID 6934477
2,4-dimethyl-1-(methylamino)cyclohexane-1-carboxamide
CID 64754739
methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992560
ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992355

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 60796247) is 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide is CNC1(C(N)=O)CN2CCC1CC2.
What is the InChIKey of 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SFPGADQZLFOXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-11-9(8(10)13)6-12-4-2-7(9)3-5-12/h7,11H,2-6H2,1H3,(H2,10,13).
What are the key properties of 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide?
3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 183.25 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 60796247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).