tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate

C16H23BN2O4 — CID 88975136

IUPACtert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate
SMILESC=C1OB(c2ccc(N(C)C(=O)OC(C)(C)C)nc2)OC1(C)C
InChIInChI=1S/C16H23BN2O4/c1-11-16(5,6)23-17(22-11)12-8-9-13(18-10-12)19(7)14(20)21-15(2,3)4/h8-10H,1H2,2-7H3
InChIKeyNOPRRGSXHMOJBV-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate (PubChem CID 88975136) has the molecular formula C16H23BN2O4 and a molecular weight of 318.18 g/mol. Its IUPAC name is tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate
PubChem CID88975136
Molecular FormulaC16H23BN2O4
Molecular Weight318.18 g/mol
Exact Mass318.18
IUPAC Nametert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate
SMILESC=C1OB(c2ccc(N(C)C(=O)OC(C)(C)C)nc2)OC1(C)C
InChIInChI=1S/C16H23BN2O4/c1-11-16(5,6)23-17(22-11)12-8-9-13(18-10-12)19(7)14(20)21-15(2,3)4/h8-10H,1H2,2-7H3
InChIKeyNOPRRGSXHMOJBV-UHFFFAOYSA-N
XLogP2.49
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.49
H-Bond Donors ≤ 50
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-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate (CID 88975136) is tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate is C=C1OB(c2ccc(N(C)C(=O)OC(C)(C)C)nc2)OC1(C)C.
What is the InChIKey of tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate?
The InChIKey is NOPRRGSXHMOJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O4/c1-11-16(5,6)23-17(22-11)12-8-9-13(18-10-12)19(7)14(20)21-15(2,3)4/h8-10H,1H2,2-7H3.
What are the key properties of tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate?
tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate has a molecular weight of 318.18 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 88975136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).