diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate

C15H21NO5 — CID 13461143

IUPACdiethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C(\OC)c1cccn1C)C(=O)OCC
InChIInChI=1S/C15H21NO5/c1-5-20-14(17)11(15(18)21-6-2)10-13(19-4)12-8-7-9-16(12)3/h7-11H,5-6H2,1-4H3/b13-10-
InChIKeyKASPOUKVWYPJBW-RAXLEYEMSA-N
MW295.34 g/mol
LogP1.75
Rot. Bonds7

About diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate

diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate (PubChem CID 13461143) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate
PubChem CID13461143
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namediethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C(\OC)c1cccn1C)C(=O)OCC
InChIInChI=1S/C15H21NO5/c1-5-20-14(17)11(15(18)21-6-2)10-13(19-4)12-8-7-9-16(12)3/h7-11H,5-6H2,1-4H3/b13-10-
InChIKeyKASPOUKVWYPJBW-RAXLEYEMSA-N
XLogP1.75
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1-methylpyrrole-2-carbonyl)-propylamino]acetate
CID 54898758
dimethyl 2-(1-methylpyrrol-2-yl)propanedioate
CID 12794094
ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
CID 101496891
2-[(1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 43469589
ethyl 5-methyl-2-[(1-methylpyrrole-2-carbonyl)amino]thiophene-3-carboxylate
CID 60795100
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
1-methylpyrrole-2-carboxamide;hydrochloride
CID 21428931
N-heptan-2-yl-1-methylpyrrole-2-carboxamide
CID 102603550
methyl (2S)-2-amino-2-(1-methylpyrrol-2-yl)acetate;hydrochloride
CID 171212602
ethyl 1-(methylamino)pyrrole-2-carboxylate
CID 90307328
N-(2-amino-2-oxoethoxy)-1-methylpyrrole-2-carboxamide
CID 112550883
methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
CID 98169172

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate (CID 13461143) is diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate is CCOC(=O)C(/C=C(\OC)c1cccn1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate?
The InChIKey is KASPOUKVWYPJBW-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-20-14(17)11(15(18)21-6-2)10-13(19-4)12-8-7-9-16(12)3/h7-11H,5-6H2,1-4H3/b13-10-.
What are the key properties of diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate?
diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate has a molecular weight of 295.34 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate is sourced from PubChem (CID 13461143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).