diethyl (2S)-2-(N-hydroxyanilino)butanedioate

C14H19NO5 — CID 15287767

IUPACdiethyl (2S)-2-(N-hydroxyanilino)butanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OCC)N(O)c1ccccc1
InChIInChI=1S/C14H19NO5/c1-3-19-13(16)10-12(14(17)20-4-2)15(18)11-8-6-5-7-9-11/h5-9,12,18H,3-4,10H2,1-2H3/t12-/m0/s1
InChIKeyONUVYIXTUIPGBN-LBPRGKRZSA-N
MW281.31 g/mol
LogP1.77
Rot. Bonds7

About diethyl (2S)-2-(N-hydroxyanilino)butanedioate

diethyl (2S)-2-(N-hydroxyanilino)butanedioate (PubChem CID 15287767) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is diethyl (2S)-2-(N-hydroxyanilino)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(N-hydroxyanilino)butanedioate
PubChem CID15287767
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namediethyl (2S)-2-(N-hydroxyanilino)butanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OCC)N(O)c1ccccc1
InChIInChI=1S/C14H19NO5/c1-3-19-13(16)10-12(14(17)20-4-2)15(18)11-8-6-5-7-9-11/h5-9,12,18H,3-4,10H2,1-2H3/t12-/m0/s1
InChIKeyONUVYIXTUIPGBN-LBPRGKRZSA-N
XLogP1.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(N-hydroxyanilino)butanedioate
CID 11000477
diethyl 2-[(N-phenylanilino)methyl]butanedioate
CID 122382520
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
ethyl 3-anilinohexanoate
CID 10354056
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
diethyl (2S)-2-benzylbutanedioate
CID 24748926
diethyl 2-phenoxybutanedioate
CID 72766015
ethyl (3S)-3-anilinopentanoate
CID 101375253
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
ethyl 2-(N-methylanilino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 101139378
ethyl 2-triphenylstannylacetate
CID 4138734

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(N-hydroxyanilino)butanedioate?
The IUPAC name of diethyl (2S)-2-(N-hydroxyanilino)butanedioate (CID 15287767) is diethyl (2S)-2-(N-hydroxyanilino)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(N-hydroxyanilino)butanedioate?
The canonical SMILES for diethyl (2S)-2-(N-hydroxyanilino)butanedioate is CCOC(=O)C[C@@H](C(=O)OCC)N(O)c1ccccc1.
What is the InChIKey of diethyl (2S)-2-(N-hydroxyanilino)butanedioate?
The InChIKey is ONUVYIXTUIPGBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-19-13(16)10-12(14(17)20-4-2)15(18)11-8-6-5-7-9-11/h5-9,12,18H,3-4,10H2,1-2H3/t12-/m0/s1.
What are the key properties of diethyl (2S)-2-(N-hydroxyanilino)butanedioate?
diethyl (2S)-2-(N-hydroxyanilino)butanedioate has a molecular weight of 281.31 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(N-hydroxyanilino)butanedioate is sourced from PubChem (CID 15287767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).