[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid

C13H19BN2O4 — CID 151401454

IUPAC[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)O)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BN2O4/c1-8-6-10(16-11(17)18)15-7-9(8)14-19-12(2,3)13(4,5)20-14/h6-7H,1-5H3,(H,15,16)(H,17,18)
InChIKeyOWOOFKMKHVPKGV-UHFFFAOYSA-N
MW278.12 g/mol
LogP1.78
Rot. Bonds2

About [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid

[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid (PubChem CID 151401454) has the molecular formula C13H19BN2O4 and a molecular weight of 278.12 g/mol. Its IUPAC name is [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
PubChem CID151401454
Molecular FormulaC13H19BN2O4
Molecular Weight278.12 g/mol
Exact Mass278.14
IUPAC Name[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)O)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BN2O4/c1-8-6-10(16-11(17)18)15-7-9(8)14-19-12(2,3)13(4,5)20-14/h6-7H,1-5H3,(H,15,16)(H,17,18)
InChIKeyOWOOFKMKHVPKGV-UHFFFAOYSA-N
XLogP1.78
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 76850024
4-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 76850061
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 118798034
[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 67351915
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
CID 75487166
1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea
CID 67452254
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 99906005
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
CID 68670616
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 163375726

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid?
The IUPAC name of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid (CID 151401454) is [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid is Cc1cc(NC(=O)O)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid?
The InChIKey is OWOOFKMKHVPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O4/c1-8-6-10(16-11(17)18)15-7-9(8)14-19-12(2,3)13(4,5)20-14/h6-7H,1-5H3,(H,15,16)(H,17,18).
What are the key properties of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid?
[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid has a molecular weight of 278.12 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 151401454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).