methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate

C15H22N2O3 — CID 50984181

IUPACmethyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate
SMILESCCC(C)N(Cc1ccncc1)C(=O)CCC(=O)OC
InChIInChI=1S/C15H22N2O3/c1-4-12(2)17(11-13-7-9-16-10-8-13)14(18)5-6-15(19)20-3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyYVAKRXIDEJUWDG-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.16
Rot. Bonds7

About methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate

methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate (PubChem CID 50984181) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate
PubChem CID50984181
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate
SMILESCCC(C)N(Cc1ccncc1)C(=O)CCC(=O)OC
InChIInChI=1S/C15H22N2O3/c1-4-12(2)17(11-13-7-9-16-10-8-13)14(18)5-6-15(19)20-3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyYVAKRXIDEJUWDG-UHFFFAOYSA-N
XLogP2.16
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate (CID 50984181) is methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate is CCC(C)N(Cc1ccncc1)C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate?
The InChIKey is YVAKRXIDEJUWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-12(2)17(11-13-7-9-16-10-8-13)14(18)5-6-15(19)20-3/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate?
methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate has a molecular weight of 278.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[butan-2-yl(pyridin-4-ylmethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 50984181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).