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

C23H34BNO6 — CID 155793078

IUPAC1-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
SMILESCOC(=O)[C@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H34BNO6/c1-22(2)23(3,4)31-24(30-22)14-9-12-18-13-15-25(19(18)20(26)28-5)21(27)29-16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,9,12-16H2,1-5H3/t18-,19-/m1/s1
InChIKeyZCESMTLEOKSBLU-RTBURBONSA-N
MW431.34 g/mol
LogP4.06
Rot. Bonds7

About 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

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 (PubChem CID 155793078) has the molecular formula C23H34BNO6 and a molecular weight of 431.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155793078
Molecular FormulaC23H34BNO6
Molecular Weight431.34 g/mol
Exact Mass431.25
IUPAC Name1-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
SMILESCOC(=O)[C@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H34BNO6/c1-22(2)23(3,4)31-24(30-22)14-9-12-18-13-15-25(19(18)20(26)28-5)21(27)29-16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,9,12-16H2,1-5H3/t18-,19-/m1/s1
InChIKeyZCESMTLEOKSBLU-RTBURBONSA-N
XLogP4.06
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793151
1-O-benzyl 2-O-methyl (2S,3S,4R,5R)-4-hydroxy-3,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793251
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZCESMTLEOKSBLU-RTBURBONSA-N. The full InChI is InChI=1S/C23H34BNO6/c1-22(2)23(3,4)31-24(30-22)14-9-12-18-13-15-25(19(18)20(26)28-5)21(27)29-16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,9,12-16H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.34 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155793078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).