[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H28N2O4 — CID 2597522

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1C
InChIInChI=1S/C22H28N2O4/c1-14-19(16(3)25)15(2)23-20(14)21(27)28-13-18(26)24(22(4,5)6)12-17-10-8-7-9-11-17/h7-11,23H,12-13H2,1-6H3
InChIKeyYRWPYUHVWMCYDJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.82
Rot. Bonds6

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2597522) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2597522
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1C
InChIInChI=1S/C22H28N2O4/c1-14-19(16(3)25)15(2)23-20(14)21(27)28-13-18(26)24(22(4,5)6)12-17-10-8-7-9-11-17/h7-11,23H,12-13H2,1-6H3
InChIKeyYRWPYUHVWMCYDJ-UHFFFAOYSA-N
XLogP3.82
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 776925
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834
Ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4165375
4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2430126
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O4-ethyl ester O2-[(2-fluorophenyl)methyl] ester
CID 2483195

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2597522) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1C.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YRWPYUHVWMCYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14-19(16(3)25)15(2)23-20(14)21(27)28-13-18(26)24(22(4,5)6)12-17-10-8-7-9-11-17/h7-11,23H,12-13H2,1-6H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2597522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).