ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate

C15H22N2O3 — CID 124737622

IUPACethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
SMILESCCOC(=O)C(C)(C)CC(=O)N[C@H](C)c1cccnc1
InChIInChI=1S/C15H22N2O3/c1-5-20-14(19)15(3,4)9-13(18)17-11(2)12-7-6-8-16-10-12/h6-8,10-11H,5,9H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyPUMMIZIYATWTTH-LLVKDONJSA-N
MW278.35 g/mol
LogP2.24
Rot. Bonds6

About ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate

ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate (PubChem CID 124737622) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
PubChem CID124737622
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
SMILESCCOC(=O)C(C)(C)CC(=O)N[C@H](C)c1cccnc1
InChIInChI=1S/C15H22N2O3/c1-5-20-14(19)15(3,4)9-13(18)17-11(2)12-7-6-8-16-10-12/h6-8,10-11H,5,9H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyPUMMIZIYATWTTH-LLVKDONJSA-N
XLogP2.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The IUPAC name of ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate (CID 124737622) is ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The canonical SMILES for ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate is CCOC(=O)C(C)(C)CC(=O)N[C@H](C)c1cccnc1.
What is the InChIKey of ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The InChIKey is PUMMIZIYATWTTH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-20-14(19)15(3,4)9-13(18)17-11(2)12-7-6-8-16-10-12/h6-8,10-11H,5,9H2,1-4H3,(H,17,18)/t11-/m1/s1.
What are the key properties of ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate has a molecular weight of 278.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate is sourced from PubChem (CID 124737622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).