methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C8H11NO2 — CID 10606958

IUPACmethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCOC(=O)N1[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C8H11NO2/c1-11-8(10)9-6-2-3-7(9)5-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+
InChIKeyMSKBXAFDTMWIOC-KNVOCYPGSA-N
MW153.18 g/mol
LogP1.16
Rot. Bonds

About methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 10606958) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID10606958
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCOC(=O)N1[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C8H11NO2/c1-11-8(10)9-6-2-3-7(9)5-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+
InChIKeyMSKBXAFDTMWIOC-KNVOCYPGSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.16
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

Ethyl 8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 556818
Methyl 2-ethenylpyrrolidine-1-carboxylate
CID 13081452
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
7-Azabicyclo(2.2.1)heptadiene-7-carboxylic acid, methyl ester
CID 145010
methyl N-cyclohex-2-en-1-yl-N-prop-2-ynylcarbamate
CID 139266068
1-Pyrrolidinecarboxylic acid, 2-(2-propenyl)-, methyl ester
CID 11062814
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
N-Ethoxycarbonyl-7-azabicyclo(2,2,1)hept-2-ene
CID 534131
1(2h)-Pyridinecarboxylic acid,5,6-dihydro-2-(2-propenyl)-,methyl ester
CID 11229141
methyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162398002
methyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398569
propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162400393

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 10606958) is methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is COC(=O)N1[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is MSKBXAFDTMWIOC-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-8(10)9-6-2-3-7(9)5-4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+.
What are the key properties of methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 10606958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).