1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid

C8H11NO4 — CID 15569859

IUPAC1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCOC(=O)N1CC=CCC1C(=O)O
InChIInChI=1S/C8H11NO4/c1-13-8(12)9-5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)
InChIKeyYQTBXGIGAJTCMT-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.47
Rot. Bonds1

About 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid

1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid (PubChem CID 15569859) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
PubChem CID15569859
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCOC(=O)N1CC=CCC1C(=O)O
InChIInChI=1S/C8H11NO4/c1-13-8(12)9-5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)
InChIKeyYQTBXGIGAJTCMT-UHFFFAOYSA-N
XLogP0.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid (CID 15569859) is 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid is COC(=O)N1CC=CCC1C(=O)O.
What is the InChIKey of 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The InChIKey is YQTBXGIGAJTCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-8(12)9-5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11).
What are the key properties of 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 15569859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).