1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate

C18H30BNO6 — CID 146155464

IUPAC1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C/C(=C\B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30BNO6/c1-16(2,3)24-15(22)20-11-12(9-13(20)14(21)23-8)10-19-25-17(4,5)18(6,7)26-19/h10,13H,9,11H2,1-8H3/b12-10+
InChIKeyGDMXNLWKFLYMSO-ZRDIBKRKSA-N
MW367.25 g/mol
LogP2.73
Rot. Bonds2

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

1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate (PubChem CID 146155464) has the molecular formula C18H30BNO6 and a molecular weight of 367.25 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate
PubChem CID146155464
Molecular FormulaC18H30BNO6
Molecular Weight367.25 g/mol
Exact Mass367.22
IUPAC Name1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C/C(=C\B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30BNO6/c1-16(2,3)24-15(22)20-11-12(9-13(20)14(21)23-8)10-19-25-17(4,5)18(6,7)26-19/h10,13H,9,11H2,1-8H3/b12-10+
InChIKeyGDMXNLWKFLYMSO-ZRDIBKRKSA-N
XLogP2.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate (CID 146155464) is 1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate is COC(=O)C1C/C(=C\B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate?
The InChIKey is GDMXNLWKFLYMSO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H30BNO6/c1-16(2,3)24-15(22)20-11-12(9-13(20)14(21)23-8)10-19-25-17(4,5)18(6,7)26-19/h10,13H,9,11H2,1-8H3/b12-10+.
What are the key properties of 1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate has a molecular weight of 367.25 g/mol, XLogP of 2.73, 2 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-methyl (4E)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 146155464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).