ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

C16H21NO5 — CID 8673247

IUPACethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCC/C=C/C(=O)OCC(=O)c1c(C)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C16H21NO5/c1-5-7-8-13(19)22-9-12(18)14-10(3)17-11(4)15(14)16(20)21-6-2/h7-8,17H,5-6,9H2,1-4H3/b8-7+
InChIKeyDQVRSODOCZPKJZ-BQYQJAHWSA-N
MW307.35 g/mol
LogP2.50
Rot. Bonds7

About ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 8673247) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID8673247
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCC/C=C/C(=O)OCC(=O)c1c(C)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C16H21NO5/c1-5-7-8-13(19)22-9-12(18)14-10(3)17-11(4)15(14)16(20)21-6-2/h7-8,17H,5-6,9H2,1-4H3/b8-7+
InChIKeyDQVRSODOCZPKJZ-BQYQJAHWSA-N
XLogP2.50
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7779008
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 4-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8022257
ethyl 4-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2429244
ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7880581
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,5-dimethyl-4-[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7776823
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7853669

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 8673247) is ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CC/C=C/C(=O)OCC(=O)c1c(C)[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is DQVRSODOCZPKJZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-7-8-13(19)22-9-12(18)14-10(3)17-11(4)15(14)16(20)21-6-2/h7-8,17H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8673247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).