benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

C14H16FNO2 — CID 134934618

IUPACbenzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESC[C@H]1[C@H]2CN(C(=O)OCc3ccccc3)[C@@H]1[C@H]2F
InChIInChI=1S/C14H16FNO2/c1-9-11-7-16(13(9)12(11)15)14(17)18-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11+,12-,13-/m0/s1
InChIKeyZGPOJPSOVVTQBV-RYDUCSDGSA-N
MW249.28 g/mol
LogP2.61
Rot. Bonds2

About benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 134934618) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID134934618
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Namebenzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESC[C@H]1[C@H]2CN(C(=O)OCc3ccccc3)[C@@H]1[C@H]2F
InChIInChI=1S/C14H16FNO2/c1-9-11-7-16(13(9)12(11)15)14(17)18-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11+,12-,13-/m0/s1
InChIKeyZGPOJPSOVVTQBV-RYDUCSDGSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11002052
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 134934618) is benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate is C[C@H]1[C@H]2CN(C(=O)OCc3ccccc3)[C@@H]1[C@H]2F.
What is the InChIKey of benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is ZGPOJPSOVVTQBV-RYDUCSDGSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-9-11-7-16(13(9)12(11)15)14(17)18-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11+,12-,13-/m0/s1.
What are the key properties of benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 134934618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).