methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate

C35H38BNO5 — CID 66995569

IUPACmethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
SMILESCOC(=O)C(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38BNO5/c1-33(2)34(3,4)42-36(41-33)29-21-23-30(24-22-29)40-25-31(32(38)39-5)37-35(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-24,31,37H,25H2,1-5H3
InChIKeyUSRRCOZJXJSISS-UHFFFAOYSA-N
MW563.50 g/mol
LogP5.49
Rot. Bonds10

About methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate

methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate (PubChem CID 66995569) has the molecular formula C35H38BNO5 and a molecular weight of 563.50 g/mol. Its IUPAC name is methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
PubChem CID66995569
Molecular FormulaC35H38BNO5
Molecular Weight563.50 g/mol
Exact Mass563.28
IUPAC Namemethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
SMILESCOC(=O)C(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38BNO5/c1-33(2)34(3,4)42-36(41-33)29-21-23-30(24-22-29)40-25-31(32(38)39-5)37-35(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-24,31,37H,25H2,1-5H3
InChIKeyUSRRCOZJXJSISS-UHFFFAOYSA-N
XLogP5.49
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate with MolForge

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Related Compounds

ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 135049262
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-ol
CID 59217675
methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate
CID 166124418
methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 18614425
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 59050120
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate
CID 140666734

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate?
The IUPAC name of methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate (CID 66995569) is methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate.
What is the SMILES notation for methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate?
The canonical SMILES for methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate is COC(=O)C(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate?
The InChIKey is USRRCOZJXJSISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38BNO5/c1-33(2)34(3,4)42-36(41-33)29-21-23-30(24-22-29)40-25-31(32(38)39-5)37-35(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-24,31,37H,25H2,1-5H3.
What are the key properties of methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate?
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate has a molecular weight of 563.50 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate is sourced from PubChem (CID 66995569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).