2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate

C24H40N2O4 — CID 157355430

IUPAC2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(CCCCCCN2CCCCC2)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C24H40N2O4/c1-6-29-22(27)20-18(2)21(23(28)30-24(3,4)5)25-19(20)14-10-7-8-11-15-26-16-12-9-13-17-26/h25H,6-17H2,1-5H3
InChIKeyUTHSVZKLWSMGFO-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.04
Rot. Bonds10

About 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate (PubChem CID 157355430) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate
PubChem CID157355430
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Name2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(CCCCCCN2CCCCC2)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C24H40N2O4/c1-6-29-22(27)20-18(2)21(23(28)30-24(3,4)5)25-19(20)14-10-7-8-11-15-26-16-12-9-13-17-26/h25H,6-17H2,1-5H3
InChIKeyUTHSVZKLWSMGFO-UHFFFAOYSA-N
XLogP5.04
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate
CID 59250087
3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 71082712
2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
CID 142237751
2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 142762618
ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53090629
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
2-[[2-(diethylamino)ethylamino]methyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 159375194
diethyl 2-(3-piperidin-1-ylpropyl)butanedioate
CID 90300751
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805559
2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-ethoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;3-[3-ethoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 157447920

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate (CID 157355430) is 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(CCCCCCN2CCCCC2)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UTHSVZKLWSMGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-6-29-22(27)20-18(2)21(23(28)30-24(3,4)5)25-19(20)14-10-7-8-11-15-26-16-12-9-13-17-26/h25H,6-17H2,1-5H3.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 420.59 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 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-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 157355430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).