methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate

C27H38BNO5Si — CID 102279587

IUPACmethyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
SMILESCC[C@H](CO[Si](C)(C)C(C)(C)C)/N=C/c1ccccc1B1O[C@H](C(=O)OC)[C@@H](c2ccccc2)O1
InChIInChI=1S/C27H38BNO5Si/c1-8-22(19-32-35(6,7)27(2,3)4)29-18-21-16-12-13-17-23(21)28-33-24(20-14-10-9-11-15-20)25(34-28)26(30)31-5/h9-18,22,24-25H,8,19H2,1-7H3/b29-18+/t22-,24-,25+/m1/s1
InChIKeyUMKPVQDMMMGFGJ-JNPLQQAGSA-N
MW495.50 g/mol
LogP4.93
Rot. Bonds9

About methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate

methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate (PubChem CID 102279587) has the molecular formula C27H38BNO5Si and a molecular weight of 495.50 g/mol. Its IUPAC name is methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
PubChem CID102279587
Molecular FormulaC27H38BNO5Si
Molecular Weight495.50 g/mol
Exact Mass495.26
IUPAC Namemethyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
SMILESCC[C@H](CO[Si](C)(C)C(C)(C)C)/N=C/c1ccccc1B1O[C@H](C(=O)OC)[C@@H](c2ccccc2)O1
InChIInChI=1S/C27H38BNO5Si/c1-8-22(19-32-35(6,7)27(2,3)4)29-18-21-16-12-13-17-23(21)28-33-24(20-14-10-9-11-15-20)25(34-28)26(30)31-5/h9-18,22,24-25H,8,19H2,1-7H3/b29-18+/t22-,24-,25+/m1/s1
InChIKeyUMKPVQDMMMGFGJ-JNPLQQAGSA-N
XLogP4.93
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate with MolForge

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Related Compounds

methyl (4S,5R)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 25185523
methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 25185525
methyl (4S,5R)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 102279586
methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 102279588
methyl (4R,5S)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 102279589

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate (CID 102279587) is methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate is CC[C@H](CO[Si](C)(C)C(C)(C)C)/N=C/c1ccccc1B1O[C@H](C(=O)OC)[C@@H](c2ccccc2)O1.
What is the InChIKey of methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?
The InChIKey is UMKPVQDMMMGFGJ-JNPLQQAGSA-N. The full InChI is InChI=1S/C27H38BNO5Si/c1-8-22(19-32-35(6,7)27(2,3)4)29-18-21-16-12-13-17-23(21)28-33-24(20-14-10-9-11-15-20)25(34-28)26(30)31-5/h9-18,22,24-25H,8,19H2,1-7H3/b29-18+/t22-,24-,25+/m1/s1.
What are the key properties of methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?
methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate has a molecular weight of 495.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate is sourced from PubChem (CID 102279587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).