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

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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).