ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate

C13H16ClFN2O3 — CID 118206094

IUPACethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1COCCC1F
InChIInChI=1S/C13H16ClFN2O3/c1-2-20-13(18)8-6-16-12(14)5-10(8)17-11-7-19-4-3-9(11)15/h5-6,9,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyKDBFMSRUYJGOLU-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.45
Rot. Bonds4

About ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate

ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate (PubChem CID 118206094) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate
PubChem CID118206094
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Nameethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1COCCC1F
InChIInChI=1S/C13H16ClFN2O3/c1-2-20-13(18)8-6-16-12(14)5-10(8)17-11-7-19-4-3-9(11)15/h5-6,9,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyKDBFMSRUYJGOLU-UHFFFAOYSA-N
XLogP2.45
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-4-[[(2S)-2-hydroxycyclopentyl]amino]pyridine-3-carboxylate
CID 90134297
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CID 118206480
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
CID 90134379
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate
CID 146423212
[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 6-(oxolan-3-ylamino)pyridine-3-carboxylate
CID 80712830
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate (CID 118206094) is ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NC1COCCC1F.
What is the InChIKey of ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate?
The InChIKey is KDBFMSRUYJGOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-2-20-13(18)8-6-16-12(14)5-10(8)17-11-7-19-4-3-9(11)15/h5-6,9,11H,2-4,7H2,1H3,(H,16,17).
What are the key properties of ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate has a molecular weight of 302.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 118206094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).