4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate

C38H48BNO6 — CID 59413839

IUPAC4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate
SMILESCC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CC(=O)OCc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H48BNO6/c1-35(2,3)44-34(42)38(27-32(41)43-28-29-19-11-8-12-20-29,25-17-18-26-39-45-36(4,5)37(6,7)46-39)40-33(30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24H,17-18,25-28H2,1-7H3
InChIKeyOUNXPMDITBQADU-UHFFFAOYSA-N
MW625.62 g/mol
LogP8.00
Rot. Bonds13

About 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate

4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate (PubChem CID 59413839) has the molecular formula C38H48BNO6 and a molecular weight of 625.62 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate
PubChem CID59413839
Molecular FormulaC38H48BNO6
Molecular Weight625.62 g/mol
Exact Mass625.36
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate
SMILESCC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CC(=O)OCc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H48BNO6/c1-35(2,3)44-34(42)38(27-32(41)43-28-29-19-11-8-12-20-29,25-17-18-26-39-45-36(4,5)37(6,7)46-39)40-33(30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24H,17-18,25-28H2,1-7H3
InChIKeyOUNXPMDITBQADU-UHFFFAOYSA-N
XLogP8.00
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413841
tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate
CID 59413885
tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413845
2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
CID 71580206
N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine
CID 88577071
tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(phenylmethoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589037
tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831261
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 155755429
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 123274116
tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
CID 174708236
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate (CID 59413839) is 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate is CC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CC(=O)OCc1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate?
The InChIKey is OUNXPMDITBQADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48BNO6/c1-35(2,3)44-34(42)38(27-32(41)43-28-29-19-11-8-12-20-29,25-17-18-26-39-45-36(4,5)37(6,7)46-39)40-33(30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24H,17-18,25-28H2,1-7H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate?
4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate has a molecular weight of 625.62 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate is sourced from PubChem (CID 59413839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).