tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H17NO2 — CID 170131029

IUPACtert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C=CC1C2
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyZATXHTCUZAWODK-IENPIDJESA-N
MW195.26 g/mol
LogP2.18
Rot. Bonds

About tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 170131029) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID170131029
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C=CC1C2
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyZATXHTCUZAWODK-IENPIDJESA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 158451480
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
tert-butyl 4-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 154523095

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 170131029) is tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C=CC1C2.
What is the InChIKey of tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZATXHTCUZAWODK-IENPIDJESA-N. The full InChI is InChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 170131029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).