1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate

C19H30BNO6 — CID 155793118

IUPAC1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30BNO6/c1-17(2,3)25-16(23)21-12-13(11-14(21)15(22)24-8)9-10-20-26-18(4,5)19(6,7)27-20/h11-12H,9-10H2,1-8H3
InChIKeyRTRUUQVURPSBNT-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.69
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate (PubChem CID 155793118) has the molecular formula C19H30BNO6 and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
PubChem CID155793118
Molecular FormulaC19H30BNO6
Molecular Weight379.26 g/mol
Exact Mass379.22
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30BNO6/c1-17(2,3)25-16(23)21-12-13(11-14(21)15(22)24-8)9-10-20-26-18(4,5)19(6,7)27-20/h11-12H,9-10H2,1-8H3
InChIKeyRTRUUQVURPSBNT-UHFFFAOYSA-N
XLogP3.69
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate (CID 155793118) is 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate is COC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate?
The InChIKey is RTRUUQVURPSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO6/c1-17(2,3)25-16(23)21-12-13(11-14(21)15(22)24-8)9-10-20-26-18(4,5)19(6,7)27-20/h11-12H,9-10H2,1-8H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate has a molecular weight of 379.26 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 155793118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).