ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate

C16H23NO3 — CID 135055364

IUPACethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
SMILESCCOC(=O)CCC/C1=C/C(=O)N2CCC[C@H]2/C=C\C1
InChIInChI=1S/C16H23NO3/c1-2-20-16(19)10-4-7-13-6-3-8-14-9-5-11-17(14)15(18)12-13/h3,8,12,14H,2,4-7,9-11H2,1H3/b8-3-,13-12+/t14-/m1/s1
InChIKeyRGOLNMDOVSYSKC-POBBGXQASA-N
MW277.36 g/mol
LogP2.60
Rot. Bonds5

About ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate

ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate (PubChem CID 135055364) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
PubChem CID135055364
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
SMILESCCOC(=O)CCC/C1=C/C(=O)N2CCC[C@H]2/C=C\C1
InChIInChI=1S/C16H23NO3/c1-2-20-16(19)10-4-7-13-6-3-8-14-9-5-11-17(14)15(18)12-13/h3,8,12,14H,2,4-7,9-11H2,1H3/b8-3-,13-12+/t14-/m1/s1
InChIKeyRGOLNMDOVSYSKC-POBBGXQASA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate
CID 16680382
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
methyl 7-[(2S)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
CID 155806778
methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
CID 155814432
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 22770547
ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 22770550
ethyl 6-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 22770558
Tert-butyl 7-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]heptanoate
CID 68138821
Methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 139432028
methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 144708761
ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 154110224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate?
The IUPAC name of ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate (CID 135055364) is ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate.
What is the SMILES notation for ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate?
The canonical SMILES for ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate is CCOC(=O)CCC/C1=C/C(=O)N2CCC[C@H]2/C=C\C1.
What is the InChIKey of ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate?
The InChIKey is RGOLNMDOVSYSKC-POBBGXQASA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-20-16(19)10-4-7-13-6-3-8-14-9-5-11-17(14)15(18)12-13/h3,8,12,14H,2,4-7,9-11H2,1H3/b8-3-,13-12+/t14-/m1/s1.
What are the key properties of ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate?
ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate has a molecular weight of 277.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate is sourced from PubChem (CID 135055364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).