butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate

C15H17BN2O2 — CID 174474954

IUPACbutyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1nccc(N)c1-c1bcccc1
InChIInChI=1S/C15H17BN2O2/c1-2-3-10-20-15(19)14-13(12(17)7-9-18-14)11-6-4-5-8-16-11/h4-9H,2-3,10H2,1H3,(H2,17,18)
InChIKeyAWARHYMVJTWQHS-UHFFFAOYSA-N
MW268.12 g/mol
LogP2.63
Rot. Bonds5

About butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate

butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate (PubChem CID 174474954) has the molecular formula C15H17BN2O2 and a molecular weight of 268.12 g/mol. Its IUPAC name is butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate
PubChem CID174474954
Molecular FormulaC15H17BN2O2
Molecular Weight268.12 g/mol
Exact Mass268.14
IUPAC Namebutyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1nccc(N)c1-c1bcccc1
InChIInChI=1S/C15H17BN2O2/c1-2-3-10-20-15(19)14-13(12(17)7-9-18-14)11-6-4-5-8-16-11/h4-9H,2-3,10H2,1H3,(H2,17,18)
InChIKeyAWARHYMVJTWQHS-UHFFFAOYSA-N
XLogP2.63
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-bromopyridine-2-carboxylate
CID 107519649
butyl 5-hydroxyisoquinoline-1-carboxylate
CID 19897480
butyl 7-phenylsulfanylisoquinoline-1-carboxylate
CID 174694977
dibutyl benzene-1,2-dicarboxylate
CID 69108201
3-(3-aminopyrazine-2-carbonyl)oxypropyl 3-aminopyrazine-2-carboxylate
CID 43039024
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 112725402
butyl 2-chloropyridine-3-carboxylate
CID 11310412
butyl 3-amino-6-chloropyrazine-2-carboxylate
CID 91884483
butyl 4-butoxy-2-chloropyridine-3-carboxylate
CID 122551404
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate?
The IUPAC name of butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate (CID 174474954) is butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate?
The canonical SMILES for butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate is CCCCOC(=O)c1nccc(N)c1-c1bcccc1.
What is the InChIKey of butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate?
The InChIKey is AWARHYMVJTWQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O2/c1-2-3-10-20-15(19)14-13(12(17)7-9-18-14)11-6-4-5-8-16-11/h4-9H,2-3,10H2,1H3,(H2,17,18).
What are the key properties of butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate?
butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate has a molecular weight of 268.12 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 174474954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).