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

C13H15ClN2O3 — CID 90134379

IUPACethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1CC(C=O)C1
InChIInChI=1S/C13H15ClN2O3/c1-2-19-13(18)10-6-15-12(14)5-11(10)16-9-3-8(4-9)7-17/h5-9H,2-4H2,1H3,(H,15,16)
InChIKeyWHAYEXMXQRBNNC-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.30
Rot. Bonds5

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

ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate (PubChem CID 90134379) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
PubChem CID90134379
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Nameethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1CC(C=O)C1
InChIInChI=1S/C13H15ClN2O3/c1-2-19-13(18)10-6-15-12(14)5-11(10)16-9-3-8(4-9)7-17/h5-9H,2-4H2,1H3,(H,15,16)
InChIKeyWHAYEXMXQRBNNC-UHFFFAOYSA-N
XLogP2.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-4-[[(1S)-3-fluorocyclopentyl]amino]pyridine-3-carboxylate
CID 118206480
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 6-chloro-4-[[(2S)-2-hydroxycyclopentyl]amino]pyridine-3-carboxylate
CID 90134297
ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate
CID 118206094
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 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate
CID 89335323
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate (CID 90134379) is ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NC1CC(C=O)C1.
What is the InChIKey of ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate?
The InChIKey is WHAYEXMXQRBNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-2-19-13(18)10-6-15-12(14)5-11(10)16-9-3-8(4-9)7-17/h5-9H,2-4H2,1H3,(H,15,16).
What are the key properties of ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate has a molecular weight of 282.73 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 90134379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).