tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate

C39H62B2O10 — CID 174121010

IUPACtert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)CC1C(C(=O)OC(C)(C)C)C1C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C39H62B2O10/c1-33(2,3)45-28(42)22-25-29(30(25)32(44)47-35(7,8)9)26(31(43)46-34(4,5)6)20-23-18-19-24(40-48-36(10,11)37(12,13)49-40)21-27(23)41-50-38(14,15)39(16,17)51-41/h18-19,21,25-26,29-30H,20,22H2,1-17H3
InChIKeyPOFIGHKEJUTJQS-UHFFFAOYSA-N
MW712.54 g/mol
LogP5.72
Rot. Bonds9

About tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate

tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 174121010) has the molecular formula C39H62B2O10 and a molecular weight of 712.54 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID174121010
Molecular FormulaC39H62B2O10
Molecular Weight712.54 g/mol
Exact Mass712.45
IUPAC Nametert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)CC1C(C(=O)OC(C)(C)C)C1C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C39H62B2O10/c1-33(2,3)45-28(42)22-25-29(30(25)32(44)47-35(7,8)9)26(31(43)46-34(4,5)6)20-23-18-19-24(40-48-36(10,11)37(12,13)49-40)21-27(23)41-50-38(14,15)39(16,17)51-41/h18-19,21,25-26,29-30H,20,22H2,1-17H3
InChIKeyPOFIGHKEJUTJQS-UHFFFAOYSA-N
XLogP5.72
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.54
LogP ≤ 55.72
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'}

Analyze tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156758348
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 153409459
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate
CID 123880835
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
tert-butyl 3-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]butanoate
CID 140774783
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
tert-butyl 4-[2-[(dimethylamino)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166094743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate (CID 174121010) is tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)CC1C(C(=O)OC(C)(C)C)C1C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is POFIGHKEJUTJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62B2O10/c1-33(2,3)45-28(42)22-25-29(30(25)32(44)47-35(7,8)9)26(31(43)46-34(4,5)6)20-23-18-19-24(40-48-36(10,11)37(12,13)49-40)21-27(23)41-50-38(14,15)39(16,17)51-41/h18-19,21,25-26,29-30H,20,22H2,1-17H3.
What are the key properties of tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate?
tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 712.54 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 174121010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).