tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C12H19NO3 — CID 91885346

IUPACtert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1CC(O)C2
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-10,14H,6-7H2,1-3H3
InChIKeyVPPNEYDCDGNCQV-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.69
Rot. Bonds

About tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 91885346) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID91885346
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1CC(O)C2
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-10,14H,6-7H2,1-3H3
InChIKeyVPPNEYDCDGNCQV-UHFFFAOYSA-N
XLogP1.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 130832763
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170131029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 91885346) is tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1CC(O)C2.
What is the InChIKey of tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is VPPNEYDCDGNCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-10,14H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 91885346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).