2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate

C24H34N2O4 — CID 10180050

IUPAC2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(CNc2ccc(C(C)C)cc2)[nH]c(C(=O)OC(C)(C)C)c1CC
InChIInChI=1S/C24H34N2O4/c1-8-18-20(22(27)29-9-2)19(26-21(18)23(28)30-24(5,6)7)14-25-17-12-10-16(11-13-17)15(3)4/h10-13,15,25-26H,8-9,14H2,1-7H3
InChIKeyMPMOCMKSVOTBCV-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.44
Rot. Bonds8

About 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate (PubChem CID 10180050) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate
PubChem CID10180050
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(CNc2ccc(C(C)C)cc2)[nH]c(C(=O)OC(C)(C)C)c1CC
InChIInChI=1S/C24H34N2O4/c1-8-18-20(22(27)29-9-2)19(26-21(18)23(28)30-24(5,6)7)14-25-17-12-10-16(11-13-17)15(3)4/h10-13,15,25-26H,8-9,14H2,1-7H3
InChIKeyMPMOCMKSVOTBCV-UHFFFAOYSA-N
XLogP5.44
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
CID 171925703
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride
CID 173240060
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
CID 171925558
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
CID 10222194
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
CID 171925704
ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 10117086
2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171928980
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
CID 173240112
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
CID 173239719
tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 171925575
tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171925488
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate (CID 10180050) is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(CNc2ccc(C(C)C)cc2)[nH]c(C(=O)OC(C)(C)C)c1CC.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is MPMOCMKSVOTBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-8-18-20(22(27)29-9-2)19(26-21(18)23(28)30-24(5,6)7)14-25-17-12-10-16(11-13-17)15(3)4/h10-13,15,25-26H,8-9,14H2,1-7H3.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 414.55 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 10180050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).