tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate

C11H19NO2 — CID 10921489

IUPACtert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC2
InChIInChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8/h8-9H,4-7H2,1-3H3
InChIKeyXRWOTBAFKAGTRM-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.55
Rot. Bonds

About tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 10921489) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID10921489
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC2
InChIInChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8/h8-9H,4-7H2,1-3H3
InChIKeyXRWOTBAFKAGTRM-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 10921489) is tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC2.
What is the InChIKey of tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is XRWOTBAFKAGTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 10921489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).