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

C22H40BNO6 — CID 162415561

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@](CB2OC(C)(C)C(C)(C)O2)(CC(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40BNO6/c1-15(2)11-22(13-23-29-20(6,7)21(8,9)30-23)12-16(17(25)27-10)24(14-22)18(26)28-19(3,4)5/h15-16H,11-14H2,1-10H3/t16-,22+/m0/s1
InChIKeyAJPZJNDAQOBMCV-KSFYIVLOSA-N
MW425.38 g/mol
LogP4.29
Rot. Bonds5

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 162415561) has the molecular formula C22H40BNO6 and a molecular weight of 425.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID162415561
Molecular FormulaC22H40BNO6
Molecular Weight425.38 g/mol
Exact Mass425.29
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@](CB2OC(C)(C)C(C)(C)O2)(CC(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40BNO6/c1-15(2)11-22(13-23-29-20(6,7)21(8,9)30-23)12-16(17(25)27-10)24(14-22)18(26)28-19(3,4)5/h15-16H,11-14H2,1-10H3/t16-,22+/m0/s1
InChIKeyAJPZJNDAQOBMCV-KSFYIVLOSA-N
XLogP4.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.29
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 (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate (CID 162415561) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@](CB2OC(C)(C)C(C)(C)O2)(CC(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is AJPZJNDAQOBMCV-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H40BNO6/c1-15(2)11-22(13-23-29-20(6,7)21(8,9)30-23)12-16(17(25)27-10)24(14-22)18(26)28-19(3,4)5/h15-16H,11-14H2,1-10H3/t16-,22+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 425.38 g/mol, XLogP of 4.29, 5 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 (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162415561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).