ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate

C13H16N2O4 — CID 175325699

IUPACethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate
SMILESCCOC(=O)/C=C/c1ncc(C(=O)OCC)cc1N
InChIInChI=1S/C13H16N2O4/c1-3-18-12(16)6-5-11-10(14)7-9(8-15-11)13(17)19-4-2/h5-8H,3-4,14H2,1-2H3/b6-5+
InChIKeyIBXPKFBKQNVODD-AATRIKPKSA-N
MW264.28 g/mol
LogP1.42
Rot. Bonds5

About ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate

ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate (PubChem CID 175325699) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate
PubChem CID175325699
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate
SMILESCCOC(=O)/C=C/c1ncc(C(=O)OCC)cc1N
InChIInChI=1S/C13H16N2O4/c1-3-18-12(16)6-5-11-10(14)7-9(8-15-11)13(17)19-4-2/h5-8H,3-4,14H2,1-2H3/b6-5+
InChIKeyIBXPKFBKQNVODD-AATRIKPKSA-N
XLogP1.42
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 154656989
CID 154656989
ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate
CID 137434573
ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate
CID 86653694
ethyl 6-amino-5-iodopyridine-3-carboxylate
CID 67057368
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
CID 167350889
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethyl 2,3-dimethylthieno[2,3-b]pyridine-5-carboxylate
CID 140979555
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate (CID 175325699) is ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate is CCOC(=O)/C=C/c1ncc(C(=O)OCC)cc1N.
What is the InChIKey of ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate?
The InChIKey is IBXPKFBKQNVODD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-18-12(16)6-5-11-10(14)7-9(8-15-11)13(17)19-4-2/h5-8H,3-4,14H2,1-2H3/b6-5+.
What are the key properties of ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate?
ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 175325699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).