methyl 6-azabicyclo[3.2.1]octane-3-carboxylate

C9H15NO2 — CID 44609133

IUPACmethyl 6-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CNC(C2)C1
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-2-6-3-8(4-7)10-5-6/h6-8,10H,2-5H2,1H3
InChIKeyGGAVGSMBNBTRST-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds1

About methyl 6-azabicyclo[3.2.1]octane-3-carboxylate

methyl 6-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 44609133) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 6-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID44609133
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 6-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CNC(C2)C1
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-2-6-3-8(4-7)10-5-6/h6-8,10H,2-5H2,1H3
InChIKeyGGAVGSMBNBTRST-UHFFFAOYSA-N
XLogP0.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-azabicyclo[4.2.2]decane-4-carboxylate
CID 129261220
methyl (1S,5R)-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride
CID 154814550
methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate
CID 165463590
methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate
CID 121227040
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate
CID 59408300
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
methyl (2S)-aziridine-2-carboxylate
CID 10329257
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
1-(6-azabicyclo[3.2.1]octan-3-yl)-3-(2-methoxyethyl)urea
CID 165463568

Frequently Asked Questions

What is the IUPAC name of methyl 6-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 6-azabicyclo[3.2.1]octane-3-carboxylate (CID 44609133) is methyl 6-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 6-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 6-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CNC(C2)C1.
What is the InChIKey of methyl 6-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is GGAVGSMBNBTRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)7-2-6-3-8(4-7)10-5-6/h6-8,10H,2-5H2,1H3.
What are the key properties of methyl 6-azabicyclo[3.2.1]octane-3-carboxylate?
methyl 6-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 44609133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).