methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C17H25NO5 — CID 139432028

IUPACmethyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCOC(=O)CCCCC(=O)C1=CCCC2CCC1N2C(=O)OC
InChIInChI=1S/C17H25NO5/c1-22-16(20)9-4-3-8-15(19)13-7-5-6-12-10-11-14(13)18(12)17(21)23-2/h7,12,14H,3-6,8-11H2,1-2H3
InChIKeyMDHSDFBKHNFECX-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 139432028) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID139432028
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namemethyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCOC(=O)CCCCC(=O)C1=CCCC2CCC1N2C(=O)OC
InChIInChI=1S/C17H25NO5/c1-22-16(20)9-4-3-8-15(19)13-7-5-6-12-10-11-14(13)18(12)17(21)23-2/h7,12,14H,3-6,8-11H2,1-2H3
InChIKeyMDHSDFBKHNFECX-UHFFFAOYSA-N
XLogP2.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 139432028) is methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is COC(=O)CCCCC(=O)C1=CCCC2CCC1N2C(=O)OC.
What is the InChIKey of methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is MDHSDFBKHNFECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-22-16(20)9-4-3-8-15(19)13-7-5-6-12-10-11-14(13)18(12)17(21)23-2/h7,12,14H,3-6,8-11H2,1-2H3.
What are the key properties of methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 139432028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).