ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate

C14H17NO4 — CID 140629827

IUPACethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2ccc(/C=N/O)cc2)C1
InChIInChI=1S/C14H17NO4/c1-2-19-13(16)11-7-14(17,8-11)12-5-3-10(4-6-12)9-15-18/h3-6,9,11,17-18H,2,7-8H2,1H3/b15-9+
InChIKeyJWXNXSMJITYOHT-OQLLNIDSSA-N
MW263.29 g/mol
LogP1.66
Rot. Bonds4

About ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate

ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate (PubChem CID 140629827) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate
PubChem CID140629827
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2ccc(/C=N/O)cc2)C1
InChIInChI=1S/C14H17NO4/c1-2-19-13(16)11-7-14(17,8-11)12-5-3-10(4-6-12)9-15-18/h3-6,9,11,17-18H,2,7-8H2,1H3/b15-9+
InChIKeyJWXNXSMJITYOHT-OQLLNIDSSA-N
XLogP1.66
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.66
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 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 140860812
ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
CID 118951537
ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715
ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate
CID 12003105
ethyl (1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 13091238
ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 156762729
ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate
CID 129386835
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 7-oxospiro[3.5]nonane-2-carboxylate
CID 171536506
ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
CID 25426402
ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate
CID 151449279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate (CID 140629827) is ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate is CCOC(=O)C1CC(O)(c2ccc(/C=N/O)cc2)C1.
What is the InChIKey of ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate?
The InChIKey is JWXNXSMJITYOHT-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-19-13(16)11-7-14(17,8-11)12-5-3-10(4-6-12)9-15-18/h3-6,9,11,17-18H,2,7-8H2,1H3/b15-9+.
What are the key properties of ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate?
ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 140629827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).