ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate

C14H17NO3 — CID 113391006

IUPACethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c2c(ccc1=O)CCC2
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)7-4-10-15-12-6-3-5-11(12)8-9-13(15)16/h4,7-9H,2-3,5-6,10H2,1H3/b7-4+
InChIKeyLPZZZVUVXUWKAD-QPJJXVBHSA-N
MW247.29 g/mol
LogP1.46
Rot. Bonds4

About ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate

ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate (PubChem CID 113391006) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate
PubChem CID113391006
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c2c(ccc1=O)CCC2
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)7-4-10-15-12-6-3-5-11(12)8-9-13(15)16/h4,7-9H,2-3,5-6,10H2,1H3/b7-4+
InChIKeyLPZZZVUVXUWKAD-QPJJXVBHSA-N
XLogP1.46
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-ethoxypropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 113390999
ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate
CID 80546059
1-butyl-5,6,7,8-tetrahydroquinolin-2-one
CID 13169241
ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate
CID 80546121
ethyl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate
CID 81108822
ethyl (E)-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate
CID 80549204
ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate
CID 80546228
ethyl (E)-4-(2-ethyl-5-methylpyrrolidin-1-yl)but-2-enoate
CID 83220261
ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
CID 114393911
ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate
CID 106988580
ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate
CID 80546657
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate (CID 113391006) is ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1c2c(ccc1=O)CCC2.
What is the InChIKey of ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate?
The InChIKey is LPZZZVUVXUWKAD-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-18-14(17)7-4-10-15-12-6-3-5-11(12)8-9-13(15)16/h4,7-9H,2-3,5-6,10H2,1H3/b7-4+.
What are the key properties of ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate?
ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate is sourced from PubChem (CID 113391006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).