2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C23H30N2O5 — CID 55357561

IUPAC2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c(C)c1
InChIInChI=1S/C23H30N2O5/c1-11(2)29-22(27)18-15(6)20(24-16(18)7)23(28)30-17(8)21(26)25-19-13(4)9-12(3)10-14(19)5/h9-11,17,24H,1-8H3,(H,25,26)
InChIKeyOOCIFKVSVDYJMG-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.31
Rot. Bonds6

About 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55357561) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55357561
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c(C)c1
InChIInChI=1S/C23H30N2O5/c1-11(2)29-22(27)18-15(6)20(24-16(18)7)23(28)30-17(8)21(26)25-19-13(4)9-12(3)10-14(19)5/h9-11,17,24H,1-8H3,(H,25,26)
InChIKeyOOCIFKVSVDYJMG-UHFFFAOYSA-N
XLogP4.31
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560698
2-O-[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46624279
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
2-O-ethyl 4-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198564
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597654
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
2-O-ethyl 4-O-[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198768
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40671362

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 55357561) is 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is Cc1cc(C)c(NC(=O)C(C)OC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c(C)c1.
What is the InChIKey of 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is OOCIFKVSVDYJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-11(2)29-22(27)18-15(6)20(24-16(18)7)23(28)30-17(8)21(26)25-19-13(4)9-12(3)10-14(19)5/h9-11,17,24H,1-8H3,(H,25,26).
What are the key properties of 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 414.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55357561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).