4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C14H14FN3O3 — CID 91062554

IUPAC4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESN#Cc1cc(CONC2=CCN(C(=O)O)CC2)ccc1F
InChIInChI=1S/C14H14FN3O3/c15-13-2-1-10(7-11(13)8-16)9-21-17-12-3-5-18(6-4-12)14(19)20/h1-3,7,17H,4-6,9H2,(H,19,20)
InChIKeyIBBMUXYWCWMIOG-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.99
Rot. Bonds4

About 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 91062554) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID91062554
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESN#Cc1cc(CONC2=CCN(C(=O)O)CC2)ccc1F
InChIInChI=1S/C14H14FN3O3/c15-13-2-1-10(7-11(13)8-16)9-21-17-12-3-5-18(6-4-12)14(19)20/h1-3,7,17H,4-6,9H2,(H,19,20)
InChIKeyIBBMUXYWCWMIOG-UHFFFAOYSA-N
XLogP1.99
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91101532
1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one
CID 91119894
2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91231484
5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 91320530
2-Fluoro-5-[(1,2,3,6-tetrahydropyridin-4-ylamino)oxymethyl]benzonitrile
CID 91322881
tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91409527
5-(phenylmethoxyamino)-2H-pyridine-1-carboxylic acid
CID 91159517
5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 91565649

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 91062554) is 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid is N#Cc1cc(CONC2=CCN(C(=O)O)CC2)ccc1F.
What is the InChIKey of 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is IBBMUXYWCWMIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-13-2-1-10(7-11(13)8-16)9-21-17-12-3-5-18(6-4-12)14(19)20/h1-3,7,17H,4-6,9H2,(H,19,20).
What are the key properties of 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 91062554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).