(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H27NO2 — CID 158451480

IUPAC(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC1=C[C@H]2CC[C@@H]1C2.CC(C)(C)OC(=O)N1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H17NO2.C7H10/c1-11(2,3)14-10(13)12-7-8-4-5-9(12)6-8;1-2-7-4-3-6(1)5-7/h4-5,8-9H,6-7H2,1-3H3;1-2,6-7H,3-5H2/t8-,9+;6-,7+/m1./s1
InChIKeyHEAWRNVVNIVLNF-UQGXDDGBSA-N
MW289.42 g/mol
LogP4.15
Rot. Bonds

About (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 158451480) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID158451480
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC1=C[C@H]2CC[C@@H]1C2.CC(C)(C)OC(=O)N1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H17NO2.C7H10/c1-11(2,3)14-10(13)12-7-8-4-5-9(12)6-8;1-2-7-4-3-6(1)5-7/h4-5,8-9H,6-7H2,1-3H3;1-2,6-7H,3-5H2/t8-,9+;6-,7+/m1./s1
InChIKeyHEAWRNVVNIVLNF-UQGXDDGBSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170131029
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
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 70385740
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
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

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (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) is (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is C1=C[C@H]2CC[C@@H]1C2.CC(C)(C)OC(=O)N1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HEAWRNVVNIVLNF-UQGXDDGBSA-N. The full InChI is InChI=1S/C11H17NO2.C7H10/c1-11(2,3)14-10(13)12-7-8-4-5-9(12)6-8;1-2-7-4-3-6(1)5-7/h4-5,8-9H,6-7H2,1-3H3;1-2,6-7H,3-5H2/t8-,9+;6-,7+/m1./s1.
What are the key properties of (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 158451480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).