tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate

C16H27NO2 — CID 14272486

IUPACtert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C1\CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H27NO2/c1-14(2,3)19-13(18)10-17-12-9-11-7-8-16(12,6)15(11,4)5/h11H,7-10H2,1-6H3/b17-12+
InChIKeyVKUOEEIEALZTKD-SFQUDFHCSA-N
MW265.40 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate

tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate (PubChem CID 14272486) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate
PubChem CID14272486
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nametert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C1\CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H27NO2/c1-14(2,3)19-13(18)10-17-12-9-11-7-8-16(12,6)15(11,4)5/h11H,7-10H2,1-6H3/b17-12+
InChIKeyVKUOEEIEALZTKD-SFQUDFHCSA-N
XLogP3.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate?
The IUPAC name of tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate (CID 14272486) is tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate?
The canonical SMILES for tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate is CC(C)(C)OC(=O)C/N=C1\CC2CCC1(C)C2(C)C.
What is the InChIKey of tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate?
The InChIKey is VKUOEEIEALZTKD-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H27NO2/c1-14(2,3)19-13(18)10-17-12-9-11-7-8-16(12,6)15(11,4)5/h11H,7-10H2,1-6H3/b17-12+.
What are the key properties of tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate?
tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate has a molecular weight of 265.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetate is sourced from PubChem (CID 14272486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).