benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate

C13H18N2O3 — CID 123384923

IUPACbenzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1)/C(N)=N\O
InChIInChI=1S/C13H18N2O3/c1-13(2,12(14)15-17)8-11(16)18-9-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H2,14,15)
InChIKeyQSCVIZNHQADXAD-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.89
Rot. Bonds5

About benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate

benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate (PubChem CID 123384923) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
PubChem CID123384923
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namebenzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1)/C(N)=N\O
InChIInChI=1S/C13H18N2O3/c1-13(2,12(14)15-17)8-11(16)18-9-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H2,14,15)
InChIKeyQSCVIZNHQADXAD-UHFFFAOYSA-N
XLogP1.89
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate
CID 149451120
benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
CID 59630670
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
CID 167685003
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl 2-chloroacetate
CID 8786
dibenzyl (2E)-2-hydroxyiminopentanedioate
CID 46183552
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095

Frequently Asked Questions

What is the IUPAC name of benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate?
The IUPAC name of benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate (CID 123384923) is benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate.
What is the SMILES notation for benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate?
The canonical SMILES for benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate is CC(C)(CC(=O)OCc1ccccc1)/C(N)=N\O.
What is the InChIKey of benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate?
The InChIKey is QSCVIZNHQADXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,12(14)15-17)8-11(16)18-9-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H2,14,15).
What are the key properties of benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate?
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate has a molecular weight of 250.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate is sourced from PubChem (CID 123384923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).