3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C13H16N2O3 — CID 87217552

IUPAC3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=CC(NOCc2ccccc2)C1
InChIInChI=1S/C13H16N2O3/c16-13(17)15-8-4-7-12(9-15)14-18-10-11-5-2-1-3-6-11/h1-7,12,14H,8-10H2,(H,16,17)
InChIKeyCMGNMWWKNJWKKQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.63
Rot. Bonds4

About 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid

3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 87217552) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID87217552
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=CC(NOCc2ccccc2)C1
InChIInChI=1S/C13H16N2O3/c16-13(17)15-8-4-7-12(9-15)14-18-10-11-5-2-1-3-6-11/h1-7,12,14H,8-10H2,(H,16,17)
InChIKeyCMGNMWWKNJWKKQ-UHFFFAOYSA-N
XLogP1.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 87217552) is 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=CC(NOCc2ccccc2)C1.
What is the InChIKey of 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is CMGNMWWKNJWKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-13(17)15-8-4-7-12(9-15)14-18-10-11-5-2-1-3-6-11/h1-7,12,14H,8-10H2,(H,16,17).
What are the key properties of 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 87217552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).