ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate

C16H22N2O4 — CID 131732146

IUPACethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate
SMILESCCCC(C)(C(=O)OCC)c1ccc(NC(=O)/C=N\O)cc1
InChIInChI=1S/C16H22N2O4/c1-4-10-16(3,15(20)22-5-2)12-6-8-13(9-7-12)18-14(19)11-17-21/h6-9,11,21H,4-5,10H2,1-3H3,(H,18,19)/b17-11-
InChIKeyQIUBQEZNSLZDLM-BOPFTXTBSA-N
MW306.36 g/mol
LogP2.71
Rot. Bonds7

About ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate

ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate (PubChem CID 131732146) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate
PubChem CID131732146
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate
SMILESCCCC(C)(C(=O)OCC)c1ccc(NC(=O)/C=N\O)cc1
InChIInChI=1S/C16H22N2O4/c1-4-10-16(3,15(20)22-5-2)12-6-8-13(9-7-12)18-14(19)11-17-21/h6-9,11,21H,4-5,10H2,1-3H3,(H,18,19)/b17-11-
InChIKeyQIUBQEZNSLZDLM-BOPFTXTBSA-N
XLogP2.71
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpropanoate
CID 131732145
ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]acetate
CID 124673407
ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate
CID 172981817
ethyl 2-methyl-2-(4-morpholin-4-ylphenyl)pentanoate
CID 142202810
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
N-(4-fluorophenyl)-2-hydroxyiminoacetamide
CID 6400930
2-hydroxyimino-N-(4-sulfamoylphenyl)acetamide
CID 53396757
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate?
The IUPAC name of ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate (CID 131732146) is ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate.
What is the SMILES notation for ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate?
The canonical SMILES for ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate is CCCC(C)(C(=O)OCC)c1ccc(NC(=O)/C=N\O)cc1.
What is the InChIKey of ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate?
The InChIKey is QIUBQEZNSLZDLM-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-10-16(3,15(20)22-5-2)12-6-8-13(9-7-12)18-14(19)11-17-21/h6-9,11,21H,4-5,10H2,1-3H3,(H,18,19)/b17-11-.
What are the key properties of ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate?
ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate has a molecular weight of 306.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate is sourced from PubChem (CID 131732146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).