methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C12H19NO4 — CID 10354317

IUPACmethyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(C)=O)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C12H19NO4/c1-7(14)17-10-6-8-4-5-9(13(8)2)11(10)12(15)16-3/h8-11H,4-6H2,1-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyUFYUFRXNCJWTSG-VPOLOUISSA-N
MW241.29 g/mol
LogP0.57
Rot. Bonds2

About methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10354317) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10354317
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(C)=O)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C12H19NO4/c1-7(14)17-10-6-8-4-5-9(13(8)2)11(10)12(15)16-3/h8-11H,4-6H2,1-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyUFYUFRXNCJWTSG-VPOLOUISSA-N
XLogP0.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 102446022
[(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 121007283
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
methyl (1S,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165363645
bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,2R,3S,4R)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 102437327
methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 168677978
bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 102437326
methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 102446030
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10354317) is methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](OC(C)=O)C[C@H]2CC[C@@H]1N2C.
What is the InChIKey of methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is UFYUFRXNCJWTSG-VPOLOUISSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7(14)17-10-6-8-4-5-9(13(8)2)11(10)12(15)16-3/h8-11H,4-6H2,1-3H3/t8-,9+,10+,11-/m1/s1.
What are the key properties of methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10354317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).