methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate

C12H16N2O3 — CID 115174685

IUPACmethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
SMILESCOC(=O)CCC(=O)NCCc1cccnc1
InChIInChI=1S/C12H16N2O3/c1-17-12(16)5-4-11(15)14-8-6-10-3-2-7-13-9-10/h2-3,7,9H,4-6,8H2,1H3,(H,14,15)
InChIKeyLNZSUOVPYZSMHF-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.69
Rot. Bonds6

About methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate

methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate (PubChem CID 115174685) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
PubChem CID115174685
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
SMILESCOC(=O)CCC(=O)NCCc1cccnc1
InChIInChI=1S/C12H16N2O3/c1-17-12(16)5-4-11(15)14-8-6-10-3-2-7-13-9-10/h2-3,7,9H,4-6,8H2,1H3,(H,14,15)
InChIKeyLNZSUOVPYZSMHF-UHFFFAOYSA-N
XLogP0.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
3-(2-methoxyphenoxy)-N-(2-pyridin-3-ylethyl)propanamide
CID 86921991
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093
N-(4-methoxybutyl)-4-pyridin-3-ylbutanamide
CID 110610244
7-amino-N-(2-pyridin-3-ylethyl)heptanamide;dihydrochloride
CID 119842426
methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate
CID 94696577
N-[2-(2-hydroxyphenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110614904
N-(2-phenylethyl)-N'-pyridin-3-ylbutanediamide
CID 51362474
4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 60914981

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate (CID 115174685) is methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate is COC(=O)CCC(=O)NCCc1cccnc1.
What is the InChIKey of methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate?
The InChIKey is LNZSUOVPYZSMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-17-12(16)5-4-11(15)14-8-6-10-3-2-7-13-9-10/h2-3,7,9H,4-6,8H2,1H3,(H,14,15).
What are the key properties of methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate?
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate has a molecular weight of 236.27 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate is sourced from PubChem (CID 115174685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).