2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid

C22H35F3N2O6 — CID 171925704

IUPAC2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCNCc1[nH]c(C(=O)OC(C)(C)C)c(CC)c1C(=O)OCC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N2O4.C2HF3O2/c1-7-10-11-12-21-13-15-16(18(23)25-9-3)14(8-2)17(22-15)19(24)26-20(4,5)6;3-2(4,5)1(6)7/h21-22H,7-13H2,1-6H3;(H,6,7)
InChIKeyHKXVWQPUXRCRAE-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.62
Rot. Bonds10

About 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid (PubChem CID 171925704) has the molecular formula C22H35F3N2O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
PubChem CID171925704
Molecular FormulaC22H35F3N2O6
Molecular Weight480.52 g/mol
Exact Mass480.24
IUPAC Name2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCNCc1[nH]c(C(=O)OC(C)(C)C)c(CC)c1C(=O)OCC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N2O4.C2HF3O2/c1-7-10-11-12-21-13-15-16(18(23)25-9-3)14(8-2)17(22-15)19(24)26-20(4,5)6;3-2(4,5)1(6)7/h21-22H,7-13H2,1-6H3;(H,6,7)
InChIKeyHKXVWQPUXRCRAE-UHFFFAOYSA-N
XLogP4.62
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid (CID 171925704) is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid is CCCCCNCc1[nH]c(C(=O)OC(C)(C)C)c(CC)c1C(=O)OCC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HKXVWQPUXRCRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4.C2HF3O2/c1-7-10-11-12-21-13-15-16(18(23)25-9-3)14(8-2)17(22-15)19(24)26-20(4,5)6;3-2(4,5)1(6)7/h21-22H,7-13H2,1-6H3;(H,6,7).
What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 480.52 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).