benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate

C17H19NO4 — CID 54411454

IUPACbenzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)C=CC1=CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-11H,2,6,12-13H2,1H3
InChIKeyVULBGEJAENPNQI-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.03
Rot. Bonds5

About benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate

benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 54411454) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID54411454
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namebenzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)C=CC1=CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-11H,2,6,12-13H2,1H3
InChIKeyVULBGEJAENPNQI-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.03
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

Benzyl 3-pyrroline-1-carboxylate
CID 643471
Benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
CID 11074472
1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
CID 129031087
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
benzyl N-butyl-N-[(5-oxo-3-pyrrolidin-1-yl-2H-furan-4-yl)methyl]carbamate
CID 44142256
Benzyl diethylcarbamate
CID 10262437
Pyridinium, 1,2,5,6-tetrahydro-3-carboxy-1,1-dimethyl-, iodide, benzyl ester
CID 3062428
1-benzyl 2-methyl 4,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 51002583
Tert-butyl 3-[2-(benzyloxy)-2-oxoethylidene]azetidine-1-carboxylate
CID 86811690
Benzyl 5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 118388619
Benzyl 2-{[(tert-butoxy)carbonyl](methyl)amino}prop-2-enoate
CID 129987110
benzyl N-[(5-oxo-3-pyrrolidin-1-yl-2H-furan-4-yl)methyl]-N-prop-2-enylcarbamate
CID 44142254

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate (CID 54411454) is benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate is CCOC(=O)C=CC1=CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is VULBGEJAENPNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-21-16(19)11-10-15-9-6-12-18(15)17(20)22-13-14-7-4-3-5-8-14/h3-5,7-11H,2,6,12-13H2,1H3.
What are the key properties of benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate?
benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 54411454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).