methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate

C7H11NO3 — CID 139806439

IUPACmethyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate
SMILESCOC(=O)C1=[N+]([O-])CCCC1
InChIInChI=1S/C7H11NO3/c1-11-7(9)6-4-2-3-5-8(6)10/h2-5H2,1H3
InChIKeyLNFYCVUVFDTTRB-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.29
Rot. Bonds1

About methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate

methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate (PubChem CID 139806439) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate
PubChem CID139806439
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate
SMILESCOC(=O)C1=[N+]([O-])CCCC1
InChIInChI=1S/C7H11NO3/c1-11-7(9)6-4-2-3-5-8(6)10/h2-5H2,1H3
InChIKeyLNFYCVUVFDTTRB-UHFFFAOYSA-N
XLogP0.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate?
The IUPAC name of methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate (CID 139806439) is methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate.
What is the SMILES notation for methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate?
The canonical SMILES for methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate is COC(=O)C1=[N+]([O-])CCCC1.
What is the InChIKey of methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate?
The InChIKey is LNFYCVUVFDTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-11-7(9)6-4-2-3-5-8(6)10/h2-5H2,1H3.
What are the key properties of methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate?
methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate has a molecular weight of 157.17 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-carboxylate is sourced from PubChem (CID 139806439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).