tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate

C11H19NO3 — CID 176763808

IUPACtert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(O)C[C@@H]1C2
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-8(12)6-9(13)5-7/h7-9,13H,4-6H2,1-3H3/t7-,8?,9?/m0/s1
InChIKeyDTJRCUVAZKZMKW-UEJVZZJDSA-N
MW213.28 g/mol
LogP1.52
Rot. Bonds

About tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 176763808) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID176763808
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(O)C[C@@H]1C2
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-8(12)6-9(13)5-7/h7-9,13H,4-6H2,1-3H3/t7-,8?,9?/m0/s1
InChIKeyDTJRCUVAZKZMKW-UEJVZZJDSA-N
XLogP1.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167360568
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate (CID 176763808) is tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC(O)C[C@@H]1C2.
What is the InChIKey of tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is DTJRCUVAZKZMKW-UEJVZZJDSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-8(12)6-9(13)5-7/h7-9,13H,4-6H2,1-3H3/t7-,8?,9?/m0/s1.
What are the key properties of tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 176763808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).