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

C22H34BNO6 — CID 172851682

IUPACtert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
SMILESCC(=O)c1ccc(OCCCNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO6/c1-15(25)17-11-10-16(27-13-9-12-24-19(26)28-20(2,3)4)14-18(17)23-29-21(5,6)22(7,8)30-23/h10-11,14H,9,12-13H2,1-8H3,(H,24,26)
InChIKeyYDQYIBJYWSHTHD-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.48
Rot. Bonds7

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

tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate (PubChem CID 172851682) has the molecular formula C22H34BNO6 and a molecular weight of 419.33 g/mol. Its IUPAC name is tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
PubChem CID172851682
Molecular FormulaC22H34BNO6
Molecular Weight419.33 g/mol
Exact Mass419.25
IUPAC Nametert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
SMILESCC(=O)c1ccc(OCCCNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO6/c1-15(25)17-11-10-16(27-13-9-12-24-19(26)28-20(2,3)4)14-18(17)23-29-21(5,6)22(7,8)30-23/h10-11,14H,9,12-13H2,1-8H3,(H,24,26)
InChIKeyYDQYIBJYWSHTHD-UHFFFAOYSA-N
XLogP3.48
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 146026892
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate (CID 172851682) is tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate is CC(=O)c1ccc(OCCCNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate?
The InChIKey is YDQYIBJYWSHTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO6/c1-15(25)17-11-10-16(27-13-9-12-24-19(26)28-20(2,3)4)14-18(17)23-29-21(5,6)22(7,8)30-23/h10-11,14H,9,12-13H2,1-8H3,(H,24,26).
What are the key properties of tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate?
tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate has a molecular weight of 419.33 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate is sourced from PubChem (CID 172851682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).