ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate

C16H17NO6 — CID 7329842

IUPACethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate
SMILESCCOC(=O)[C@H](C(N)=O)C(=O)C(=O)C=C(O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO6/c1-3-23-16(22)13(15(17)21)14(20)12(19)8-11(18)10-6-4-9(2)5-7-10/h4-8,13,18H,3H2,1-2H3,(H2,17,21)/t13-/m0/s1
InChIKeyJKZSHXRHDJRUDG-ZDUSSCGKSA-N
MW319.31 g/mol
LogP0.70
Rot. Bonds7

About ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate

ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate (PubChem CID 7329842) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate
PubChem CID7329842
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Nameethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate
SMILESCCOC(=O)[C@H](C(N)=O)C(=O)C(=O)C=C(O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO6/c1-3-23-16(22)13(15(17)21)14(20)12(19)8-11(18)10-6-4-9(2)5-7-10/h4-8,13,18H,3H2,1-2H3,(H2,17,21)/t13-/m0/s1
InChIKeyJKZSHXRHDJRUDG-ZDUSSCGKSA-N
XLogP0.70
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione
CID 884327
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98155886
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907
ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate
CID 101351750
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate?
The IUPAC name of ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate (CID 7329842) is ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate.
What is the SMILES notation for ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate?
The canonical SMILES for ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate is CCOC(=O)[C@H](C(N)=O)C(=O)C(=O)C=C(O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate?
The InChIKey is JKZSHXRHDJRUDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO6/c1-3-23-16(22)13(15(17)21)14(20)12(19)8-11(18)10-6-4-9(2)5-7-10/h4-8,13,18H,3H2,1-2H3,(H2,17,21)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate?
ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate has a molecular weight of 319.31 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate is sourced from PubChem (CID 7329842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).