1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate

C20H32N2O4 — CID 176761750

IUPAC1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(CN2CCC(C)(C)CC2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-7-25-17(23)16-12-15(13-21-10-8-20(5,6)9-11-21)14-22(16)18(24)26-19(2,3)4/h12,14H,7-11,13H2,1-6H3
InChIKeyKUOXSXMLEFRDKI-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.07
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate (PubChem CID 176761750) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate
PubChem CID176761750
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(CN2CCC(C)(C)CC2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-7-25-17(23)16-12-15(13-21-10-8-20(5,6)9-11-21)14-22(16)18(24)26-19(2,3)4/h12,14H,7-11,13H2,1-6H3
InChIKeyKUOXSXMLEFRDKI-UHFFFAOYSA-N
XLogP4.07
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate (CID 176761750) is 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate is CCOC(=O)c1cc(CN2CCC(C)(C)CC2)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate?
The InChIKey is KUOXSXMLEFRDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-7-25-17(23)16-12-15(13-21-10-8-20(5,6)9-11-21)14-22(16)18(24)26-19(2,3)4/h12,14H,7-11,13H2,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 176761750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).