benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate

C13H16N2O4 — CID 139632778

IUPACbenzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate
SMILESCC(CC(=O)OCc1ccccc1)ON=CC(N)=O
InChIInChI=1S/C13H16N2O4/c1-10(19-15-8-12(14)16)7-13(17)18-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H2,14,16)
InChIKeyIJFVSGAXTTTXAU-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.00
Rot. Bonds7

About benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate

benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate (PubChem CID 139632778) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate.

Molecular Properties

Compound Namebenzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate
PubChem CID139632778
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namebenzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate
SMILESCC(CC(=O)OCc1ccccc1)ON=CC(N)=O
InChIInChI=1S/C13H16N2O4/c1-10(19-15-8-12(14)16)7-13(17)18-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H2,14,16)
InChIKeyIJFVSGAXTTTXAU-UHFFFAOYSA-N
XLogP1.00
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-carbonochloridoyloxybutanoate
CID 141482174
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
dibenzyl 3-hydroxypentanedioate
CID 23067924
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-aminopentanoate
CID 89472657

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate?
The IUPAC name of benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate (CID 139632778) is benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate.
What is the SMILES notation for benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate?
The canonical SMILES for benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate is CC(CC(=O)OCc1ccccc1)ON=CC(N)=O.
What is the InChIKey of benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate?
The InChIKey is IJFVSGAXTTTXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-10(19-15-8-12(14)16)7-13(17)18-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H2,14,16).
What are the key properties of benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate?
benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate has a molecular weight of 264.28 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate is sourced from PubChem (CID 139632778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).