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

C20H32BNO4 — CID 59268472

IUPACtert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H32BNO4/c1-18(2,3)24-17(23)22-13-9-11-15-10-8-12-16(14-15)21-25-19(4,5)20(6,7)26-21/h8,10,12,14H,9,11,13H2,1-7H3,(H,22,23)
InChIKeyQHQLLMQRNLFXAV-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.44
Rot. Bonds5

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

tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate (PubChem CID 59268472) has the molecular formula C20H32BNO4 and a molecular weight of 361.29 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
PubChem CID59268472
Molecular FormulaC20H32BNO4
Molecular Weight361.29 g/mol
Exact Mass361.24
IUPAC Nametert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H32BNO4/c1-18(2,3)24-17(23)22-13-9-11-15-10-8-12-16(14-15)21-25-19(4,5)20(6,7)26-21/h8,10,12,14H,9,11,13H2,1-7H3,(H,22,23)
InChIKeyQHQLLMQRNLFXAV-UHFFFAOYSA-N
XLogP3.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate (CID 59268472) is tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The InChIKey is QHQLLMQRNLFXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO4/c1-18(2,3)24-17(23)22-13-9-11-15-10-8-12-16(14-15)21-25-19(4,5)20(6,7)26-21/h8,10,12,14H,9,11,13H2,1-7H3,(H,22,23).
What are the key properties of tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate has a molecular weight of 361.29 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 59268472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).