tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

C13H23NO2 — CID 90442482

IUPACtert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCC1CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-9-8-10-6-7-11(9)14(10)12(15)16-13(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyMMCKPUPRUKRCQE-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 90442482) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID90442482
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCC1CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-9-8-10-6-7-11(9)14(10)12(15)16-13(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyMMCKPUPRUKRCQE-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 165493798
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 2-methyl-3-triethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123641331
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 6-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155892056
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl 2-[hydroxy(methoxy)methyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 146201694
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 90442482) is tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is CCC1CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is MMCKPUPRUKRCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-9-8-10-6-7-11(9)14(10)12(15)16-13(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 90442482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).