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

C17H27BN2O4 — CID 101043307

IUPACtert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-11-13-9-8-12(10-19-13)18-23-16(4,5)17(6,7)24-18/h8-10H,11H2,1-7H3,(H,20,21)
InChIKeyCHYIKVATWKWDCS-UHFFFAOYSA-N
MW334.23 g/mol
LogP2.41
Rot. Bonds3

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

tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate (PubChem CID 101043307) has the molecular formula C17H27BN2O4 and a molecular weight of 334.23 g/mol. Its IUPAC name is tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate
PubChem CID101043307
Molecular FormulaC17H27BN2O4
Molecular Weight334.23 g/mol
Exact Mass334.21
IUPAC Nametert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-11-13-9-8-12(10-19-13)18-23-16(4,5)17(6,7)24-18/h8-10H,11H2,1-7H3,(H,20,21)
InChIKeyCHYIKVATWKWDCS-UHFFFAOYSA-N
XLogP2.41
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate (CID 101043307) is tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate?
The InChIKey is CHYIKVATWKWDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-11-13-9-8-12(10-19-13)18-23-16(4,5)17(6,7)24-18/h8-10H,11H2,1-7H3,(H,20,21).
What are the key properties of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate has a molecular weight of 334.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 101043307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).