5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate

C40H58BBrO10 — CID 158602733

IUPAC5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate
SMILESCCOC(=O)C[C@H](CC(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.CCOC(=O)C[C@H](CC(=O)OC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C23H35BO6.C17H23BrO4/c1-9-27-19(25)14-17(15-20(26)28-21(2,3)4)16-11-10-12-18(13-16)24-29-22(5,6)23(7,8)30-24;1-5-21-15(19)10-13(11-16(20)22-17(2,3)4)12-7-6-8-14(18)9-12/h10-13,17H,9,14-15H2,1-8H3;6-9,13H,5,10-11H2,1-4H3/t17-;13-/m11/s1
InChIKeyHVVOELQLPJCHQL-GFJIOCRJSA-N
MW789.61 g/mol
LogP7.97
Rot. Bonds13

About 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate

5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate (PubChem CID 158602733) has the molecular formula C40H58BBrO10 and a molecular weight of 789.61 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate
PubChem CID158602733
Molecular FormulaC40H58BBrO10
Molecular Weight789.61 g/mol
Exact Mass788.33
IUPAC Name5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate
SMILESCCOC(=O)C[C@H](CC(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.CCOC(=O)C[C@H](CC(=O)OC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C23H35BO6.C17H23BrO4/c1-9-27-19(25)14-17(15-20(26)28-21(2,3)4)16-11-10-12-18(13-16)24-29-22(5,6)23(7,8)30-24;1-5-21-15(19)10-13(11-16(20)22-17(2,3)4)12-7-6-8-14(18)9-12/h10-13,17H,9,14-15H2,1-8H3;6-9,13H,5,10-11H2,1-4H3/t17-;13-/m11/s1
InChIKeyHVVOELQLPJCHQL-GFJIOCRJSA-N
XLogP7.97
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.61
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 67493007
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate
CID 159777435
tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate
CID 154723296
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774987
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 69316253
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171882295

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate (CID 158602733) is 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate is CCOC(=O)C[C@H](CC(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.CCOC(=O)C[C@H](CC(=O)OC(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate?
The InChIKey is HVVOELQLPJCHQL-GFJIOCRJSA-N. The full InChI is InChI=1S/C23H35BO6.C17H23BrO4/c1-9-27-19(25)14-17(15-20(26)28-21(2,3)4)16-11-10-12-18(13-16)24-29-22(5,6)23(7,8)30-24;1-5-21-15(19)10-13(11-16(20)22-17(2,3)4)12-7-6-8-14(18)9-12/h10-13,17H,9,14-15H2,1-8H3;6-9,13H,5,10-11H2,1-4H3/t17-;13-/m11/s1.
What are the key properties of 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate?
5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate has a molecular weight of 789.61 g/mol, XLogP of 7.97, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate is sourced from PubChem (CID 158602733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).