[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate

C27H36BNO5 — CID 175149177

IUPAC[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate
SMILESC=C(C)C[C@@](C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)OC(=O)NCc1ccccc1
InChIInChI=1S/C27H36BNO5/c1-20(2)17-27(7,32-24(30)29-18-21-11-9-8-10-12-21)19-31-23-15-13-22(14-16-23)28-33-25(3,4)26(5,6)34-28/h8-16H,1,17-19H2,2-7H3,(H,29,30)/t27-/m0/s1
InChIKeyWOINZYCHRXGFEL-MHZLTWQESA-N
MW465.40 g/mol
LogP5.02
Rot. Bonds9

About [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate

[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate (PubChem CID 175149177) has the molecular formula C27H36BNO5 and a molecular weight of 465.40 g/mol. Its IUPAC name is [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate
PubChem CID175149177
Molecular FormulaC27H36BNO5
Molecular Weight465.40 g/mol
Exact Mass465.27
IUPAC Name[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate
SMILESC=C(C)C[C@@](C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)OC(=O)NCc1ccccc1
InChIInChI=1S/C27H36BNO5/c1-20(2)17-27(7,32-24(30)29-18-21-11-9-8-10-12-21)19-31-23-15-13-22(14-16-23)28-33-25(3,4)26(5,6)34-28/h8-16H,1,17-19H2,2-7H3,(H,29,30)/t27-/m0/s1
InChIKeyWOINZYCHRXGFEL-MHZLTWQESA-N
XLogP5.02
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate (CID 175149177) is [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate is C=C(C)C[C@@](C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)OC(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate?
The InChIKey is WOINZYCHRXGFEL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36BNO5/c1-20(2)17-27(7,32-24(30)29-18-21-11-9-8-10-12-21)19-31-23-15-13-22(14-16-23)28-33-25(3,4)26(5,6)34-28/h8-16H,1,17-19H2,2-7H3,(H,29,30)/t27-/m0/s1.
What are the key properties of [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate?
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate has a molecular weight of 465.40 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate is sourced from PubChem (CID 175149177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).