ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate

C12H16N2O3 — CID 115138599

IUPACethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(C)Cc1ccccn1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)8-11(15)14(2)9-10-6-4-5-7-13-10/h4-7H,3,8-9H2,1-2H3
InChIKeyHOGQZXUOIRCFSG-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds5

About ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate

ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate (PubChem CID 115138599) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
PubChem CID115138599
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(C)Cc1ccccn1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)8-11(15)14(2)9-10-6-4-5-7-13-10/h4-7H,3,8-9H2,1-2H3
InChIKeyHOGQZXUOIRCFSG-UHFFFAOYSA-N
XLogP0.99
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[methyl-(2-pyridin-2-ylacetyl)amino]acetate
CID 55003377
4-ethoxy-N-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 86824151
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate;ethyl 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate
CID 160612270
ethyl 4-[ethyl(pyridin-2-ylmethyl)amino]-3-hydroxybutanoate
CID 82769148
N'-methyl-N'-(pyridin-2-ylmethyl)oxamide
CID 115192026
4-chloro-N-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 63309527
ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3288655
1-amino-N-methyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 65466995
5-chloro-N-methyl-N-(pyridin-2-ylmethyl)pentanamide
CID 43565136
ethyl 2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 55026375
2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid
CID 65302187
methyl 2-[(2-ethoxy-2-oxoethyl)-(pyridin-2-ylmethyl)sulfamoyl]benzoate
CID 3827562

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate (CID 115138599) is ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)N(C)Cc1ccccn1.
What is the InChIKey of ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate?
The InChIKey is HOGQZXUOIRCFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-12(16)8-11(15)14(2)9-10-6-4-5-7-13-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate?
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate has a molecular weight of 236.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate is sourced from PubChem (CID 115138599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).