ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H32N2O6 — CID 42672420

IUPACethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2ccc(OC)cc2)c(C)n1C
InChIInChI=1S/C25H32N2O6/c1-6-32-25(30)23-16(2)22(17(3)26(23)4)21(28)15-27(14-20-8-7-13-33-20)24(29)18-9-11-19(31-5)12-10-18/h9-12,20H,6-8,13-15H2,1-5H3
InChIKeyBRVWSMVXAUOVGE-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.33
Rot. Bonds9

About ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42672420) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42672420
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nameethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2ccc(OC)cc2)c(C)n1C
InChIInChI=1S/C25H32N2O6/c1-6-32-25(30)23-16(2)22(17(3)26(23)4)21(28)15-27(14-20-8-7-13-33-20)24(29)18-9-11-19(31-5)12-10-18/h9-12,20H,6-8,13-15H2,1-5H3
InChIKeyBRVWSMVXAUOVGE-UHFFFAOYSA-N
XLogP3.33
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988
methyl 4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143650
methyl 4-[2-[(3-methoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143668
ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93140374
methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42800263
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
ethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679958
methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823171
methyl 4-[2-[[2-(4-chlorophenoxy)acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130448
ethyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42800329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42672420) is ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2ccc(OC)cc2)c(C)n1C.
What is the InChIKey of ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is BRVWSMVXAUOVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-6-32-25(30)23-16(2)22(17(3)26(23)4)21(28)15-27(14-20-8-7-13-33-20)24(29)18-9-11-19(31-5)12-10-18/h9-12,20H,6-8,13-15H2,1-5H3.
What are the key properties of ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42672420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).