benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate

C15H17NO3 — CID 168875423

IUPACbenzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate
SMILESCCC1=C(C=O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO3/c1-2-13-8-16(9-14(13)10-17)15(18)19-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3
InChIKeyFIGXRGBLPGUSLF-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.54
Rot. Bonds4

About benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate

benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 168875423) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID168875423
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namebenzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate
SMILESCCC1=C(C=O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO3/c1-2-13-8-16(9-14(13)10-17)15(18)19-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3
InChIKeyFIGXRGBLPGUSLF-UHFFFAOYSA-N
XLogP2.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl piperidine-1-carboxylate
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benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
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benzyl 3-fluoro-3-formylazetidine-1-carboxylate
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benzyl 4-propanethioylpiperazine-1-carboxylate
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CID 142802088

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate (CID 168875423) is benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate is CCC1=C(C=O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is FIGXRGBLPGUSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-13-8-16(9-14(13)10-17)15(18)19-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3.
What are the key properties of benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate?
benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 168875423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).