ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate

C11H18N2O3 — CID 106313759

IUPACethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N1CCC=C(C)C1
InChIInChI=1S/C11H18N2O3/c1-3-16-11(15)9(12)10(14)13-6-4-5-8(2)7-13/h5,9H,3-4,6-7,12H2,1-2H3
InChIKeyURHQFLIXNUDJFY-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.06
Rot. Bonds3

About ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate

ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate (PubChem CID 106313759) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
PubChem CID106313759
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N1CCC=C(C)C1
InChIInChI=1S/C11H18N2O3/c1-3-16-11(15)9(12)10(14)13-6-4-5-8(2)7-13/h5,9H,3-4,6-7,12H2,1-2H3
InChIKeyURHQFLIXNUDJFY-UHFFFAOYSA-N
XLogP0.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
CID 114489920
Ethyl 2-amino-3-(3-methylbut-2-enylamino)-3-oxopropanoate
CID 106187356
2-amino-3-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106313745
(2S,3R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one
CID 114274953
2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one
CID 114408789
ethyl 2-amino-3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 114409125
2-amino-3-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 114409187
ethyl 2-amino-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 114409532
ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate
CID 114409895
ethyl 2-amino-3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 114460035
Ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate
CID 114617071
Ethyl 2-amino-3-[bis(prop-2-enyl)amino]-3-oxopropanoate
CID 116457424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate (CID 106313759) is ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate is CCOC(=O)C(N)C(=O)N1CCC=C(C)C1.
What is the InChIKey of ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate?
The InChIKey is URHQFLIXNUDJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-16-11(15)9(12)10(14)13-6-4-5-8(2)7-13/h5,9H,3-4,6-7,12H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate?
ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate has a molecular weight of 226.28 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate is sourced from PubChem (CID 106313759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).