[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate

C21H32BNO5 — CID 175109247

IUPAC[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate
SMILESCCCN(C(=O)Oc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1)C(C)(C)C
InChIInChI=1S/C21H32BNO5/c1-9-13-23(19(2,3)4)18(25)26-16-12-10-11-15(14-24)17(16)22-27-20(5,6)21(7,8)28-22/h10-12,14H,9,13H2,1-8H3
InChIKeyBYILZDFCFZHEAD-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.81
Rot. Bonds5

About [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate

[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate (PubChem CID 175109247) has the molecular formula C21H32BNO5 and a molecular weight of 389.30 g/mol. Its IUPAC name is [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate.

Molecular Properties

Compound Name[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate
PubChem CID175109247
Molecular FormulaC21H32BNO5
Molecular Weight389.30 g/mol
Exact Mass389.24
IUPAC Name[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate
SMILESCCCN(C(=O)Oc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1)C(C)(C)C
InChIInChI=1S/C21H32BNO5/c1-9-13-23(19(2,3)4)18(25)26-16-12-10-11-15(14-24)17(16)22-27-20(5,6)21(7,8)28-22/h10-12,14H,9,13H2,1-8H3
InChIKeyBYILZDFCFZHEAD-UHFFFAOYSA-N
XLogP3.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate?
The IUPAC name of [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate (CID 175109247) is [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate.
What is the SMILES notation for [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate?
The canonical SMILES for [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate is CCCN(C(=O)Oc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1)C(C)(C)C.
What is the InChIKey of [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate?
The InChIKey is BYILZDFCFZHEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO5/c1-9-13-23(19(2,3)4)18(25)26-16-12-10-11-15(14-24)17(16)22-27-20(5,6)21(7,8)28-22/h10-12,14H,9,13H2,1-8H3.
What are the key properties of [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate?
[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate has a molecular weight of 389.30 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate is sourced from PubChem (CID 175109247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).