3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid

C10H12N2O3 — CID 151348465

IUPAC3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid
SMILESCN(C)c1ccc(C(=O)CC(=O)O)cn1
InChIInChI=1S/C10H12N2O3/c1-12(2)9-4-3-7(6-11-9)8(13)5-10(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyOLZBZWGHHFEUQP-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.81
Rot. Bonds4

About 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid

3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid (PubChem CID 151348465) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid
PubChem CID151348465
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid
SMILESCN(C)c1ccc(C(=O)CC(=O)O)cn1
InChIInChI=1S/C10H12N2O3/c1-12(2)9-4-3-7(6-11-9)8(13)5-10(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyOLZBZWGHHFEUQP-UHFFFAOYSA-N
XLogP0.81
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid
CID 22317119
6-(dimethylamino)pyridine-3-carbonyl chloride
CID 45081550
CID 140659718
CID 140659718
[6-(dimethylamino)pyridine-3-carbonyl]-hydroxycarbamic acid
CID 174435499
3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 55267358
tert-butyl N-[2-[6-(dimethylamino)-3-pyridinyl]-2-oxoethyl]carbamate
CID 54302318
2-[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]ethoxy]acetic acid
CID 79456816
2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 43353682
6-(dimethylamino)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 80707921
N-cyclooctyl-6-(dimethylamino)pyridine-3-carboxamide
CID 39400603
6-(dimethylamino)-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide
CID 79031520
N-cycloheptyl-6-(dimethylamino)pyridine-3-carboxamide
CID 39400820

Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid?
The IUPAC name of 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid (CID 151348465) is 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid is CN(C)c1ccc(C(=O)CC(=O)O)cn1.
What is the InChIKey of 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid?
The InChIKey is OLZBZWGHHFEUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-12(2)9-4-3-7(6-11-9)8(13)5-10(14)15/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid?
3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid is sourced from PubChem (CID 151348465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).