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

C16H25BN2O4 — CID 57416500

IUPACtert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H25BN2O4/c1-14(2,3)21-13(20)19-12-8-11(9-18-10-12)17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,19,20)
InChIKeyBYXPGPHNPNIEPY-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.73
Rot. Bonds2

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

tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate (PubChem CID 57416500) has the molecular formula C16H25BN2O4 and a molecular weight of 320.20 g/mol. Its IUPAC name is tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
PubChem CID57416500
Molecular FormulaC16H25BN2O4
Molecular Weight320.20 g/mol
Exact Mass320.19
IUPAC Nametert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H25BN2O4/c1-14(2,3)21-13(20)19-12-8-11(9-18-10-12)17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,19,20)
InChIKeyBYXPGPHNPNIEPY-UHFFFAOYSA-N
XLogP2.73
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.73
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)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate (CID 57416500) is tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
The InChIKey is BYXPGPHNPNIEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O4/c1-14(2,3)21-13(20)19-12-8-11(9-18-10-12)17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,19,20).
What are the key properties of tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate has a molecular weight of 320.20 g/mol, XLogP of 2.73, 2 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)-3-pyridinyl]carbamate is sourced from PubChem (CID 57416500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).