(4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate

C12H16N2O3 — CID 67908094

IUPAC(4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate
SMILESCC(COC(=O)c1ccccn1)C(C)C(N)=O
InChIInChI=1S/C12H16N2O3/c1-8(9(2)11(13)15)7-17-12(16)10-5-3-4-6-14-10/h3-6,8-9H,7H2,1-2H3,(H2,13,15)
InChIKeyXASFXLJGUUNEPK-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.00
Rot. Bonds5

About (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate

(4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate (PubChem CID 67908094) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate
PubChem CID67908094
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate
SMILESCC(COC(=O)c1ccccn1)C(C)C(N)=O
InChIInChI=1S/C12H16N2O3/c1-8(9(2)11(13)15)7-17-12(16)10-5-3-4-6-14-10/h3-6,8-9H,7H2,1-2H3,(H2,13,15)
InChIKeyXASFXLJGUUNEPK-UHFFFAOYSA-N
XLogP1.00
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpentyl pyridine-2-carboxylate
CID 150671770
ethyl pyridine-2-carboxylate
CID 17307
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
(2-amino-2-pyridin-2-ylethyl) pyridine-2-carboxylate;hydrochloride
CID 174448756
1-aminoethyl pyridine-2-carboxylate
CID 141264689
(2-amino-2-pyridin-4-ylethyl) pyridine-2-carboxylate
CID 174416527
2-trimethoxysilylethyl pyridine-2-carboxylate
CID 68835998
2-(methylamino)ethyl pyridine-2-carboxylate
CID 23103066
3-dimethoxysilylbutyl pyridine-2-carboxylate
CID 154185304
tris[1-(1-methoxyethoxy)ethoxy]silylmethyl pyridine-2-carboxylate
CID 69012079
1-aminobutyl pyridine-2-carboxylate
CID 174954272
2-acetamidoethyl pyridine-2-carboxylate
CID 141131382

Frequently Asked Questions

What is the IUPAC name of (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate?
The IUPAC name of (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate (CID 67908094) is (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate.
What is the SMILES notation for (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate?
The canonical SMILES for (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate is CC(COC(=O)c1ccccn1)C(C)C(N)=O.
What is the InChIKey of (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate?
The InChIKey is XASFXLJGUUNEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(9(2)11(13)15)7-17-12(16)10-5-3-4-6-14-10/h3-6,8-9H,7H2,1-2H3,(H2,13,15).
What are the key properties of (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate?
(4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate is sourced from PubChem (CID 67908094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).