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

C20H36BNO6 — CID 155793219

IUPAC1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H36BNO6/c1-18(2,3)26-17(24)22-13-11-14(15(22)16(23)25-8)10-9-12-21-27-19(4,5)20(6,7)28-21/h14-15H,9-13H2,1-8H3
InChIKeyFEXONZJHOZORBL-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.66
Rot. Bonds5

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

1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 155793219) has the molecular formula C20H36BNO6 and a molecular weight of 397.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
PubChem CID155793219
Molecular FormulaC20H36BNO6
Molecular Weight397.32 g/mol
Exact Mass397.26
IUPAC Name1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H36BNO6/c1-18(2,3)26-17(24)22-13-11-14(15(22)16(23)25-8)10-9-12-21-27-19(4,5)20(6,7)28-21/h14-15H,9-13H2,1-8H3
InChIKeyFEXONZJHOZORBL-UHFFFAOYSA-N
XLogP3.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793174
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate
CID 159133615
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 143352931
3-[(2S,3S)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 11845237
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
(2R,3S)-3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129463329
1-O,4-O-ditert-butyl 2-O-methyl (2R,3S)-3-[(cyclopropylamino)methyl]piperazine-1,2,4-tricarboxylate
CID 118359707
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793127
CID 159621987
CID 159621987
tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate
CID 155793432

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate (CID 155793219) is 1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate is COC(=O)C1C(CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is FEXONZJHOZORBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36BNO6/c1-18(2,3)26-17(24)22-13-11-14(15(22)16(23)25-8)10-9-12-21-27-19(4,5)20(6,7)28-21/h14-15H,9-13H2,1-8H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 397.32 g/mol, XLogP of 3.66, 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 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155793219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).