tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate

C22H37BN2O4 — CID 123283129

IUPACtert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C22H37BN2O4/c1-20(2,3)27-19(26)12-10-8-9-11-15-24-18-14-13-17(16-25-18)23-28-21(4,5)22(6,7)29-23/h13-14,16H,8-12,15H2,1-7H3,(H,24,25)
InChIKeyHGFWCZKTKGKSMT-UHFFFAOYSA-N
MW404.36 g/mol
LogP4.08
Rot. Bonds9

About tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate

tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate (PubChem CID 123283129) has the molecular formula C22H37BN2O4 and a molecular weight of 404.36 g/mol. Its IUPAC name is tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate
PubChem CID123283129
Molecular FormulaC22H37BN2O4
Molecular Weight404.36 g/mol
Exact Mass404.28
IUPAC Nametert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C22H37BN2O4/c1-20(2,3)27-19(26)12-10-8-9-11-15-24-18-14-13-17(16-25-18)23-28-21(4,5)22(6,7)29-23/h13-14,16H,8-12,15H2,1-7H3,(H,24,25)
InChIKeyHGFWCZKTKGKSMT-UHFFFAOYSA-N
XLogP4.08
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 54.08
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate (CID 123283129) is tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate is CC(C)(C)OC(=O)CCCCCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate?
The InChIKey is HGFWCZKTKGKSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BN2O4/c1-20(2,3)27-19(26)12-10-8-9-11-15-24-18-14-13-17(16-25-18)23-28-21(4,5)22(6,7)29-23/h13-14,16H,8-12,15H2,1-7H3,(H,24,25).
What are the key properties of tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate?
tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate has a molecular weight of 404.36 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]heptanoate is sourced from PubChem (CID 123283129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).