4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid

C14H17NO5 — CID 133143643

IUPAC4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid
SMILESCOC(=O)c1cccc(/C(C)=N/OCCCC(=O)O)c1
InChIInChI=1S/C14H17NO5/c1-10(15-20-8-4-7-13(16)17)11-5-3-6-12(9-11)14(18)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17)/b15-10+
InChIKeyYRJOALPDEBUOAS-XNTDXEJSSA-N
MW279.29 g/mol
LogP2.08
Rot. Bonds7

About 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid

4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid (PubChem CID 133143643) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid.

Molecular Properties

Compound Name4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid
PubChem CID133143643
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid
SMILESCOC(=O)c1cccc(/C(C)=N/OCCCC(=O)O)c1
InChIInChI=1S/C14H17NO5/c1-10(15-20-8-4-7-13(16)17)11-5-3-6-12(9-11)14(18)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17)/b15-10+
InChIKeyYRJOALPDEBUOAS-XNTDXEJSSA-N
XLogP2.08
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
(4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid
CID 46229742
CID 70265363
CID 70265363
CID 159558349
CID 159558349
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
methyl 3-acetylbenzoate
CID 15094405
4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid
CID 75689962
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid?
The IUPAC name of 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid (CID 133143643) is 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid.
What is the SMILES notation for 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid?
The canonical SMILES for 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid is COC(=O)c1cccc(/C(C)=N/OCCCC(=O)O)c1.
What is the InChIKey of 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid?
The InChIKey is YRJOALPDEBUOAS-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H17NO5/c1-10(15-20-8-4-7-13(16)17)11-5-3-6-12(9-11)14(18)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17)/b15-10+.
What are the key properties of 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid?
4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid is sourced from PubChem (CID 133143643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).