ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate

C15H20N2O4 — CID 58538522

IUPACethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(/C(N)=N/O)cc2)CCOCC1
InChIInChI=1S/C15H20N2O4/c1-2-21-14(18)15(7-9-20-10-8-15)12-5-3-11(4-6-12)13(16)17-19/h3-6,19H,2,7-10H2,1H3,(H2,16,17)
InChIKeyKCJHAUSRNOSFDP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.39
Rot. Bonds4

About ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate

ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate (PubChem CID 58538522) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate
PubChem CID58538522
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(/C(N)=N/O)cc2)CCOCC1
InChIInChI=1S/C15H20N2O4/c1-2-21-14(18)15(7-9-20-10-8-15)12-5-3-11(4-6-12)13(16)17-19/h3-6,19H,2,7-10H2,1H3,(H2,16,17)
InChIKeyKCJHAUSRNOSFDP-UHFFFAOYSA-N
XLogP1.39
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate
CID 123430016
ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
CID 58538802
ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
CID 177063779
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide
CID 172957539
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
(2-amino-2-oxoethyl) 4-(4-chlorophenyl)oxane-4-carboxylate
CID 47396822
N'-hydroxy-4-(3-methyloxetan-3-yl)benzenecarboximidamide
CID 58538550
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate?
The IUPAC name of ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate (CID 58538522) is ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate?
The canonical SMILES for ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate is CCOC(=O)C1(c2ccc(/C(N)=N/O)cc2)CCOCC1.
What is the InChIKey of ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate?
The InChIKey is KCJHAUSRNOSFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-21-14(18)15(7-9-20-10-8-15)12-5-3-11(4-6-12)13(16)17-19/h3-6,19H,2,7-10H2,1H3,(H2,16,17).
What are the key properties of ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate?
ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 58538522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).