tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C12H19NO3 — CID 53254228

IUPACtert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C=C[C@]1(CO)CC2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-9-4-6-12(13,8-14)7-5-9/h4,6,9,14H,5,7-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyVHIMISGRACEXPB-JOYOIKCWSA-N
MW225.29 g/mol
LogP1.69
Rot. Bonds1

About tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 53254228) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID53254228
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C=C[C@]1(CO)CC2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-9-4-6-12(13,8-14)7-5-9/h4,6,9,14H,5,7-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyVHIMISGRACEXPB-JOYOIKCWSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 53254228) is tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2C=C[C@]1(CO)CC2.
What is the InChIKey of tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is VHIMISGRACEXPB-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-9-4-6-12(13,8-14)7-5-9/h4,6,9,14H,5,7-8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 53254228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).