tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate

C14H25NO3 — CID 176940212

IUPACtert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOCC12CC(C)CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-10-6-11-8-14(7-10,9-17-5)15(11)12(16)18-13(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyYDWNLYKRKPEUGC-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 176940212) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID176940212
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOCC12CC(C)CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-10-6-11-8-14(7-10,9-17-5)15(11)12(16)18-13(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyYDWNLYKRKPEUGC-UHFFFAOYSA-N
XLogP2.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
tert-butyl (4R)-1,4-dimethyl-2-azabicyclo[1.1.0]butane-2-carboxylate
CID 174102774
tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate
CID 163951043
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167370049
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 170914934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate (CID 176940212) is tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate is COCC12CC(C)CC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is YDWNLYKRKPEUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10-6-11-8-14(7-10,9-17-5)15(11)12(16)18-13(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 176940212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).