tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H19NO3 — CID 138501496

IUPACtert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@@H](C2)[C@@H]1CO
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-9-5-4-8(6-9)10(13)7-14/h4-5,8-10,14H,6-7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyFWWZAGMJOSFBNI-AEJSXWLSSA-N
MW225.29 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 138501496) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID138501496
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@@H](C2)[C@@H]1CO
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-9-5-4-8(6-9)10(13)7-14/h4-5,8-10,14H,6-7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyFWWZAGMJOSFBNI-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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 138501496) is tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C=C[C@@H](C2)[C@@H]1CO.
What is the InChIKey of tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FWWZAGMJOSFBNI-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-9-5-4-8(6-9)10(13)7-14/h4-5,8-10,14H,6-7H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-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 tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 138501496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).