2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C41H63B2Br2NO6 — CID 159891164

IUPAC2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)N(C(=O)O[C@@H](C)c1ccc(Br)cc1)C(C)C.CC1(C)OB(C2CC2)OC1(C)C.CC1(C)OB([C@@](C)(c2ccc(Br)cc2)C2CC2)OC1(C)C
InChIInChI=1S/C17H24BBrO2.C15H22BrNO2.C9H17BO2/c1-15(2)16(3,4)21-18(20-15)17(5,12-6-7-12)13-8-10-14(19)11-9-13;1-10(2)17(11(3)4)15(18)19-12(5)13-6-8-14(16)9-7-13;1-8(2)9(3,4)12-10(11-8)7-5-6-7/h8-12H,6-7H2,1-5H3;6-12H,1-5H3;7H,5-6H2,1-4H3/t17-;12-;/m10./s1
InChIKeyNUTPKSSSUYISEC-KQUGSMHLSA-N
MW847.39 g/mol
LogP11.76
Rot. Bonds8

About 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159891164) has the molecular formula C41H63B2Br2NO6 and a molecular weight of 847.39 g/mol. Its IUPAC name is 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID159891164
Molecular FormulaC41H63B2Br2NO6
Molecular Weight847.39 g/mol
Exact Mass845.32
IUPAC Name2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)N(C(=O)O[C@@H](C)c1ccc(Br)cc1)C(C)C.CC1(C)OB(C2CC2)OC1(C)C.CC1(C)OB([C@@](C)(c2ccc(Br)cc2)C2CC2)OC1(C)C
InChIInChI=1S/C17H24BBrO2.C15H22BrNO2.C9H17BO2/c1-15(2)16(3,4)21-18(20-15)17(5,12-6-7-12)13-8-10-14(19)11-9-13;1-10(2)17(11(3)4)15(18)19-12(5)13-6-8-14(16)9-7-13;1-8(2)9(3,4)12-10(11-8)7-5-6-7/h8-12H,6-7H2,1-5H3;6-12H,1-5H3;7H,5-6H2,1-4H3/t17-;12-;/m10./s1
InChIKeyNUTPKSSSUYISEC-KQUGSMHLSA-N
XLogP11.76
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.39
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159891164) is 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)N(C(=O)O[C@@H](C)c1ccc(Br)cc1)C(C)C.CC1(C)OB(C2CC2)OC1(C)C.CC1(C)OB([C@@](C)(c2ccc(Br)cc2)C2CC2)OC1(C)C.
What is the InChIKey of 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NUTPKSSSUYISEC-KQUGSMHLSA-N. The full InChI is InChI=1S/C17H24BBrO2.C15H22BrNO2.C9H17BO2/c1-15(2)16(3,4)21-18(20-15)17(5,12-6-7-12)13-8-10-14(19)11-9-13;1-10(2)17(11(3)4)15(18)19-12(5)13-6-8-14(16)9-7-13;1-8(2)9(3,4)12-10(11-8)7-5-6-7/h8-12H,6-7H2,1-5H3;6-12H,1-5H3;7H,5-6H2,1-4H3/t17-;12-;/m10./s1.
What are the key properties of 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 847.39 g/mol, XLogP of 11.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159891164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).