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

C25H38BNO7 — CID 155793251

IUPAC1-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
SMILESCOC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@H](C)[C@H](O)[C@@]1(C)CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H38BNO7/c1-17-20(28)25(6,14-11-15-26-33-23(2,3)24(4,5)34-26)19(21(29)31-7)27(17)22(30)32-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,28H,11,14-16H2,1-7H3/t17-,19-,20+,25+/m1/s1
InChIKeyJTYFOIDXFFPGBI-WKVINZIJSA-N
MW475.39 g/mol
LogP3.81
Rot. Bonds7

About 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

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 (PubChem CID 155793251) has the molecular formula C25H38BNO7 and a molecular weight of 475.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155793251
Molecular FormulaC25H38BNO7
Molecular Weight475.39 g/mol
Exact Mass475.27
IUPAC Name1-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
SMILESCOC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@H](C)[C@H](O)[C@@]1(C)CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H38BNO7/c1-17-20(28)25(6,14-11-15-26-33-23(2,3)24(4,5)34-26)19(21(29)31-7)27(17)22(30)32-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,28H,11,14-16H2,1-7H3/t17-,19-,20+,25+/m1/s1
InChIKeyJTYFOIDXFFPGBI-WKVINZIJSA-N
XLogP3.81
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
CID 15454895
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955315
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102343903
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171936699
benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)
CID 158770814
1-O-benzyl 3-O-methyl (2R,3S,4S,5R)-4,5-bis(hydroxymethyl)-2-phenylpyrrolidine-1,3-dicarboxylate
CID 24807598
1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane
CID 163805132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@H](C)[C@H](O)[C@@]1(C)CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is JTYFOIDXFFPGBI-WKVINZIJSA-N. The full InChI is InChI=1S/C25H38BNO7/c1-17-20(28)25(6,14-11-15-26-33-23(2,3)24(4,5)34-26)19(21(29)31-7)27(17)22(30)32-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,28H,11,14-16H2,1-7H3/t17-,19-,20+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155793251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).