ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C23H28N2O6 — CID 42666675

IUPACethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)c(C)n1C
InChIInChI=1S/C23H28N2O6/c1-7-29-23(28)21-14(4)20(15(5)24(21)6)17(26)11-25(13(2)3)22(27)16-8-9-18-19(10-16)31-12-30-18/h8-10,13H,7,11-12H2,1-6H3
InChIKeyDUQFSWDMJFTMQU-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.28
Rot. Bonds7

About ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42666675) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42666675
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Nameethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)c(C)n1C
InChIInChI=1S/C23H28N2O6/c1-7-29-23(28)21-14(4)20(15(5)24(21)6)17(26)11-25(13(2)3)22(27)16-8-9-18-19(10-16)31-12-30-18/h8-10,13H,7,11-12H2,1-6H3
InChIKeyDUQFSWDMJFTMQU-UHFFFAOYSA-N
XLogP3.28
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]pyrrole-2-carboxylate
CID 42672219
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677434
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666724
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672188
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666730
methyl 4-[2-[(2-methoxyacetyl)-propan-2-ylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675885
N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 42767770
ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(propyl)amino]acetyl]pyrrole-2-carboxylate
CID 42821168
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822148
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42666675) is ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)c(C)n1C.
What is the InChIKey of ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is DUQFSWDMJFTMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-7-29-23(28)21-14(4)20(15(5)24(21)6)17(26)11-25(13(2)3)22(27)16-8-9-18-19(10-16)31-12-30-18/h8-10,13H,7,11-12H2,1-6H3.
What are the key properties of ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42666675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).