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

C16H21NO5 — CID 2998809

IUPACethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2C)c1C
InChIInChI=1S/C16H21NO5/c1-5-21-16(20)13-9(3)14(17-10(13)4)12(18)7-22-15(19)11-6-8(11)2/h8,11,17H,5-7H2,1-4H3
InChIKeyIIKHRIRZBAEPMW-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.19
Rot. Bonds6

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

ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2998809) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID2998809
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2C)c1C
InChIInChI=1S/C16H21NO5/c1-5-21-16(20)13-9(3)14(17-10(13)4)12(18)7-22-15(19)11-6-8(11)2/h8,11,17H,5-7H2,1-4H3
InChIKeyIIKHRIRZBAEPMW-UHFFFAOYSA-N
XLogP2.19
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,5-dimethyl-4-[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7776823
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 2,4-dimethyl-5-[2-(2-methylfuran-3-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8967328
ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7458795
ethyl 4-[2-(cyclobutanecarbonyloxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16595795
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
ethyl 5-[2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126013
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3943120
ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate (CID 2998809) is ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is IIKHRIRZBAEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-21-16(20)13-9(3)14(17-10(13)4)12(18)7-22-15(19)11-6-8(11)2/h8,11,17H,5-7H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2998809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).