ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate

C36H54B2N2O8 — CID 145270599

IUPACethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1B1OC(C)(C)C(C)(C)O1)Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C36H54B2N2O8/c1-11-43-31(41)25-39(23-27-17-13-15-19-29(27)37-45-33(3,4)34(5,6)46-37)21-22-40(26-32(42)44-12-2)24-28-18-14-16-20-30(28)38-47-35(7,8)36(9,10)48-38/h13-20H,11-12,21-26H2,1-10H3
InChIKeyDMMRTICBGUVKPK-UHFFFAOYSA-N
MW664.46 g/mol
LogP3.72
Rot. Bonds15

About ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate

ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate (PubChem CID 145270599) has the molecular formula C36H54B2N2O8 and a molecular weight of 664.46 g/mol. Its IUPAC name is ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
PubChem CID145270599
Molecular FormulaC36H54B2N2O8
Molecular Weight664.46 g/mol
Exact Mass664.41
IUPAC Nameethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1B1OC(C)(C)C(C)(C)O1)Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C36H54B2N2O8/c1-11-43-31(41)25-39(23-27-17-13-15-19-29(27)37-45-33(3,4)34(5,6)46-37)21-22-40(26-32(42)44-12-2)24-28-18-14-16-20-30(28)38-47-35(7,8)36(9,10)48-38/h13-20H,11-12,21-26H2,1-10H3
InChIKeyDMMRTICBGUVKPK-UHFFFAOYSA-N
XLogP3.72
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate with MolForge

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Related Compounds

N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
CID 145270604
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 67397305
ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate
CID 177141204
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 175662974
[2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
CID 145270603
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162194609
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate (CID 145270599) is ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate is CCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1B1OC(C)(C)C(C)(C)O1)Cc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate?
The InChIKey is DMMRTICBGUVKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54B2N2O8/c1-11-43-31(41)25-39(23-27-17-13-15-19-29(27)37-45-33(3,4)34(5,6)46-37)21-22-40(26-32(42)44-12-2)24-28-18-14-16-20-30(28)38-47-35(7,8)36(9,10)48-38/h13-20H,11-12,21-26H2,1-10H3.
What are the key properties of ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate?
ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate has a molecular weight of 664.46 g/mol, XLogP of 3.72, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 145270599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).