tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate

C12H21NO3 — CID 90680657

IUPACtert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESC[C@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](C1)O2
InChIInChI=1S/C12H21NO3/c1-8-5-9-7-13(10(6-8)15-9)11(14)16-12(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyMYGCZRHSVWJKEM-AEJSXWLSSA-N
MW227.30 g/mol
LogP2.38
Rot. Bonds

About tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 90680657) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID90680657
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESC[C@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](C1)O2
InChIInChI=1S/C12H21NO3/c1-8-5-9-7-13(10(6-8)15-9)11(14)16-12(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyMYGCZRHSVWJKEM-AEJSXWLSSA-N
XLogP2.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

Tert-butyl 6-fluoro-6-methyl-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90206313
Tert-butyl 6-methyl-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57968256
Tert-butyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 66370921
tert-Butyl 3-oxa-8-aza-bicyclo[3.2.1]octane-8-carboxylate
CID 70341863
Propan-2-yl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 116656545
cyclobutyl (3S)-3-methyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 117730427
(1-methylcyclopropyl) (3S)-3-methyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 117730437
Tert-butyl 3-methyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 117836969
Ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 123596789
Tert-butyl 1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 129317736
Tert-butyl 2,4-dimethyl-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 141133240
Tert-butyl 2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 143486008

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 90680657) is tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate is C[C@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](C1)O2.
What is the InChIKey of tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is MYGCZRHSVWJKEM-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-5-9-7-13(10(6-8)15-9)11(14)16-12(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 90680657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).