ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate

C14H18N2O4 — CID 177408738

IUPACethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C(=N/O)N2CC2C)cc1
InChIInChI=1S/C14H18N2O4/c1-3-19-13(17)9-20-12-6-4-11(5-7-12)14(15-18)16-8-10(16)2/h4-7,10,18H,3,8-9H2,1-2H3/b15-14-
InChIKeyISWMFBRZISXMAL-PFONDFGASA-N
MW278.31 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate

ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate (PubChem CID 177408738) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate
PubChem CID177408738
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C(=N/O)N2CC2C)cc1
InChIInChI=1S/C14H18N2O4/c1-3-19-13(17)9-20-12-6-4-11(5-7-12)14(15-18)16-8-10(16)2/h4-7,10,18H,3,8-9H2,1-2H3/b15-14-
InChIKeyISWMFBRZISXMAL-PFONDFGASA-N
XLogP1.47
TPSA71.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
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ethyl 2-[4-(ethylamino)phenoxy]acetate
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[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
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ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
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[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 7839656
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
ethyl 2-(4-cyclopent-2-en-1-ylphenoxy)acetate
CID 13161755
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate (CID 177408738) is ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C(=N/O)N2CC2C)cc1.
What is the InChIKey of ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate?
The InChIKey is ISWMFBRZISXMAL-PFONDFGASA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-19-13(17)9-20-12-6-4-11(5-7-12)14(15-18)16-8-10(16)2/h4-7,10,18H,3,8-9H2,1-2H3/b15-14-.
What are the key properties of ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate?
ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate has a molecular weight of 278.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate is sourced from PubChem (CID 177408738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).