methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate

C13H17NO3 — CID 139030437

IUPACmethyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)C2=CC3CCC2C3)C1
InChIInChI=1S/C13H17NO3/c1-17-13(16)10-6-14(7-10)12(15)11-5-8-2-3-9(11)4-8/h5,8-10H,2-4,6-7H2,1H3
InChIKeyCHBJKOISKHJMBA-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.97
Rot. Bonds2

About methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate

methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate (PubChem CID 139030437) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate
PubChem CID139030437
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)C2=CC3CCC2C3)C1
InChIInChI=1S/C13H17NO3/c1-17-13(16)10-6-14(7-10)12(15)11-5-8-2-3-9(11)4-8/h5,8-10H,2-4,6-7H2,1H3
InChIKeyCHBJKOISKHJMBA-UHFFFAOYSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate?
The IUPAC name of methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate (CID 139030437) is methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate?
The canonical SMILES for methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate is COC(=O)C1CN(C(=O)C2=CC3CCC2C3)C1.
What is the InChIKey of methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate?
The InChIKey is CHBJKOISKHJMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(16)10-6-14(7-10)12(15)11-5-8-2-3-9(11)4-8/h5,8-10H,2-4,6-7H2,1H3.
What are the key properties of methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate?
methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(bicyclo[2.2.1]hept-2-ene-2-carbonyl)azetidine-3-carboxylate is sourced from PubChem (CID 139030437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).