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

C18H29BN2O4 — CID 44755181

IUPACtert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29BN2O4/c1-12-10-13(19-24-17(5,6)18(7,8)25-19)11-20-14(12)21(9)15(22)23-16(2,3)4/h10-11H,1-9H3
InChIKeyFZESGBZQXNHCBH-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.06
Rot. Bonds2

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

tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (PubChem CID 44755181) has the molecular formula C18H29BN2O4 and a molecular weight of 348.25 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
PubChem CID44755181
Molecular FormulaC18H29BN2O4
Molecular Weight348.25 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29BN2O4/c1-12-10-13(19-24-17(5,6)18(7,8)25-19)11-20-14(12)21(9)15(22)23-16(2,3)4/h10-11H,1-9H3
InChIKeyFZESGBZQXNHCBH-UHFFFAOYSA-N
XLogP3.06
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.06
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-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (CID 44755181) is tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The InChIKey is FZESGBZQXNHCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O4/c1-12-10-13(19-24-17(5,6)18(7,8)25-19)11-20-14(12)21(9)15(22)23-16(2,3)4/h10-11H,1-9H3.
What are the key properties of tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate has a molecular weight of 348.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 44755181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).