N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide

C14H17NO5 — CID 134884206

IUPACN-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide
SMILESCCOC(=O)C(CCC(=O)O)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C14H17NO5/c1-2-20-14(18)12(8-9-13(16)17)15(19)10-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,16,17)/b15-10-
InChIKeyRSWVUUGUEUFHBT-GDNBJRDFSA-N
MW279.29 g/mol
LogP1.41
Rot. Bonds7

About N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide

N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide (PubChem CID 134884206) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide
PubChem CID134884206
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC NameN-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide
SMILESCCOC(=O)C(CCC(=O)O)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C14H17NO5/c1-2-20-14(18)12(8-9-13(16)17)15(19)10-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,16,17)/b15-10-
InChIKeyRSWVUUGUEUFHBT-GDNBJRDFSA-N
XLogP1.41
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate
CID 10938109
N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide
CID 134924968
1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate
CID 135007333
(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid
CID 127027001
ethyl (2S)-2-(benzylideneamino)hexanoate
CID 10514648
2-(Benzylideneamino)pentanoic acid ethyl ester
CID 10704801
5-Hexenoic acid, 2-[(phenylmethylene)amino]-, methyl ester
CID 12039461
Diethyl 2-(benzhydrylideneamino)pentanedioate
CID 13145440
Methyl 2-(benzylideneamino)pentanoate
CID 14118494
diethyl (E)-2-(benzylideneamino)non-4-enedioate
CID 20563695
Diethyl 2-(benzylideneamino)non-4-enedioate
CID 53680846
Ethyl 2-benzylideneaminohexanoate
CID 59925814

Frequently Asked Questions

What is the IUPAC name of N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide?
The IUPAC name of N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide (CID 134884206) is N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide is CCOC(=O)C(CCC(=O)O)/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide?
The InChIKey is RSWVUUGUEUFHBT-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-20-14(18)12(8-9-13(16)17)15(19)10-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,16,17)/b15-10-.
What are the key properties of N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide?
N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide has a molecular weight of 279.29 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide is sourced from PubChem (CID 134884206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).