[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H27N3O4 — CID 8782588

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C21H27N3O4/c1-14(2)11-24(12-15(3)4)18(25)13-27-21(26)19-16(5)28-20(17(19)10-22)23-8-6-7-9-23/h6-9,14-15H,11-13H2,1-5H3
InChIKeyCHVYGLLYBIIWRQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.55
Rot. Bonds8

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782588) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782588
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C21H27N3O4/c1-14(2)11-24(12-15(3)4)18(25)13-27-21(26)19-16(5)28-20(17(19)10-22)23-8-6-7-9-23/h6-9,14-15H,11-13H2,1-5H3
InChIKeyCHVYGLLYBIIWRQ-UHFFFAOYSA-N
XLogP3.55
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782588) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is CHVYGLLYBIIWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)11-24(12-15(3)4)18(25)13-27-21(26)19-16(5)28-20(17(19)10-22)23-8-6-7-9-23/h6-9,14-15H,11-13H2,1-5H3.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).