4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid

C14H17NO5 — CID 883266

IUPAC4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-2-20-14(19)11-5-3-10(4-6-11)9-15-12(16)7-8-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQKHFBIWSVQEZQD-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.34
Rot. Bonds7

About 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid

4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 883266) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
PubChem CID883266
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-2-20-14(19)11-5-3-10(4-6-11)9-15-12(16)7-8-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQKHFBIWSVQEZQD-UHFFFAOYSA-N
XLogP1.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid (CID 883266) is 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid is CCOC(=O)c1ccc(CNC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is QKHFBIWSVQEZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-20-14(19)11-5-3-10(4-6-11)9-15-12(16)7-8-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid?
4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxycarbonylphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 883266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).