methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C12H19NO3 — CID 10823072

IUPACmethyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@@H](C(C)(C)O)[C@@H]1CC2
InChIInChI=1S/C12H19NO3/c1-12(2,15)9-6-4-8-5-7-10(9)13(8)11(14)16-3/h4,6,8-10,15H,5,7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyZICAOCXSPNXHRR-AEJSXWLSSA-N
MW225.29 g/mol
LogP1.54
Rot. Bonds1

About methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 10823072) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID10823072
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@@H](C(C)(C)O)[C@@H]1CC2
InChIInChI=1S/C12H19NO3/c1-12(2,15)9-6-4-8-5-7-10(9)13(8)11(14)16-3/h4,6,8-10,15H,5,7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyZICAOCXSPNXHRR-AEJSXWLSSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

Tert-butyl 2-(6-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-1-carboxylate
CID 69817187
Tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 139971876
tert-butyl (2S,3R)-2-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 169650953
2-[(1S,2R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-yl]propan-2-ol
CID 10845125
tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 11276834
Ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170986368
Tert-butyl 3-hydroxy-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952148
Tert-butyl 3-hydroxy-3-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952849
tert-butyl 3-hydroxy-3-[(Z)-prop-1-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953195

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 10823072) is methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is COC(=O)N1[C@H]2C=C[C@@H](C(C)(C)O)[C@@H]1CC2.
What is the InChIKey of methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is ZICAOCXSPNXHRR-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,15)9-6-4-8-5-7-10(9)13(8)11(14)16-3/h4,6,8-10,15H,5,7H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S)-4-(2-hydroxypropan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 10823072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).