tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H23NO3 — CID 98043302

IUPACtert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(CO)C2
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h9-11,15H,4-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyWPHYDBXMMSEFTR-GHMZBOCLSA-N
MW241.33 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 98043302) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID98043302
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(CO)C2
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h9-11,15H,4-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyWPHYDBXMMSEFTR-GHMZBOCLSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168661507
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (5R)-3-(cyclobutylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144719684
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 98043302) is tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(CO)C2.
What is the InChIKey of tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WPHYDBXMMSEFTR-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h9-11,15H,4-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 98043302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).