methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate

C9H14FNO2 — CID 146162180

IUPACmethyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CC[C@@](F)(C1)N2
InChIInChI=1S/C9H14FNO2/c1-13-8(12)6-4-7-2-3-9(10,5-6)11-7/h6-7,11H,2-5H2,1H3/t6?,7?,9-/m0/s1
InChIKeyVRQTZYPNNNOMAU-IEIXJENWSA-N
MW187.21 g/mol
LogP0.99
Rot. Bonds1

About methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 146162180) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID146162180
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Namemethyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CC[C@@](F)(C1)N2
InChIInChI=1S/C9H14FNO2/c1-13-8(12)6-4-7-2-3-9(10,5-6)11-7/h6-7,11H,2-5H2,1H3/t6?,7?,9-/m0/s1
InChIKeyVRQTZYPNNNOMAU-IEIXJENWSA-N
XLogP0.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

8-Aza-bicyclo[3.2.1]octane-6-carboxylic acid methyl ester
CID 44304818
8-Azabicyclo[3.2.1]octane-3-carboxylic acid, methyl ester, hydrochloride (1:1), (3-exo)-
CID 86811242
methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90680151
Methyl 2-((4,4-difluorocyclohexyl)methyl)piperidine-4-carboxylate hydrochloride
CID 66731813
Methyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylate
CID 66731814
Methyl 2-fluoro-8-methyl-3-propyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69293959
Methyl 2-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 117697821
methyl 2-[(1S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 117706706
methyl 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 117706728
methyl 2-[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 117706731
methyl 2-[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 117706749
Methyl 6,6-difluoro-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 117706760

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 146162180) is methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CC[C@@](F)(C1)N2.
What is the InChIKey of methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is VRQTZYPNNNOMAU-IEIXJENWSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-13-8(12)6-4-7-2-3-9(10,5-6)11-7/h6-7,11H,2-5H2,1H3/t6?,7?,9-/m0/s1.
What are the key properties of methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 187.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 146162180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).