tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C43H50BNO7 — CID 101336091

IUPACtert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H50BNO7/c1-40(2,3)50-39(46)45-36(29-49-41(45,4)5)34-28-35(34)44-51-37(42(47-6,30-20-12-8-13-21-30)31-22-14-9-15-23-31)38(52-44)43(48-7,32-24-16-10-17-25-32)33-26-18-11-19-27-33/h8-27,34-38H,28-29H2,1-7H3/t34-,35+,36+,37-,38-/m1/s1
InChIKeyYFLCSIHQHYPSIZ-XGQCJEBPSA-N
MW703.69 g/mol
LogP8.20
Rot. Bonds10

About tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101336091) has the molecular formula C43H50BNO7 and a molecular weight of 703.69 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101336091
Molecular FormulaC43H50BNO7
Molecular Weight703.69 g/mol
Exact Mass703.37
IUPAC Nametert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H50BNO7/c1-40(2,3)50-39(46)45-36(29-49-41(45,4)5)34-28-35(34)44-51-37(42(47-6,30-20-12-8-13-21-30)31-22-14-9-15-23-31)38(52-44)43(48-7,32-24-16-10-17-25-32)33-26-18-11-19-27-33/h8-27,34-38H,28-29H2,1-7H3/t34-,35+,36+,37-,38-/m1/s1
InChIKeyYFLCSIHQHYPSIZ-XGQCJEBPSA-N
XLogP8.20
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.69
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-2,2-dimethyl-4-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1,3-oxazolidine-3-carboxylate
CID 10926675
[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol
CID 10530352
tert-butyl 4-(2-formylcyclopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139652465
(4R,5R)-2-[(1R,2R)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 15831226
tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11567970
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
(E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol
CID 10769209
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 101336091) is tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)O[C@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YFLCSIHQHYPSIZ-XGQCJEBPSA-N. The full InChI is InChI=1S/C43H50BNO7/c1-40(2,3)50-39(46)45-36(29-49-41(45,4)5)34-28-35(34)44-51-37(42(47-6,30-20-12-8-13-21-30)31-22-14-9-15-23-31)38(52-44)43(48-7,32-24-16-10-17-25-32)33-26-18-11-19-27-33/h8-27,34-38H,28-29H2,1-7H3/t34-,35+,36+,37-,38-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 703.69 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101336091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).