tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate

C13H23NO4 — CID 70815209

IUPACtert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(CC(O)(CO)C1)N2
InChIInChI=1S/C13H23NO4/c1-11(2,3)18-10(16)13-5-4-9(14-13)6-12(17,7-13)8-15/h9,14-15,17H,4-8H2,1-3H3
InChIKeyRRAOJPOFMNWPIL-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.34
Rot. Bonds2

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

tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 70815209) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate
PubChem CID70815209
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(CC(O)(CO)C1)N2
InChIInChI=1S/C13H23NO4/c1-11(2,3)18-10(16)13-5-4-9(14-13)6-12(17,7-13)8-15/h9,14-15,17H,4-8H2,1-3H3
InChIKeyRRAOJPOFMNWPIL-UHFFFAOYSA-N
XLogP0.34
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 71279175
(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 102086861
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
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tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11334108
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
CID 175257362
tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 173284993
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
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tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
CID 21053483
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate (CID 70815209) is tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate is CC(C)(C)OC(=O)C12CCC(CC(O)(CO)C1)N2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is RRAOJPOFMNWPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-11(2,3)18-10(16)13-5-4-9(14-13)6-12(17,7-13)8-15/h9,14-15,17H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate?
tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 70815209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).