(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate

C13H15NO6-2 — CID 6973613

IUPAC(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
SMILESCC1(C)CC(=O)C(/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C1
InChIInChI=1S/C13H17NO6/c1-13(2)4-9(15)7(10(16)5-13)6-14-8(12(19)20)3-11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20)/p-2/b14-6+/t8-/m0/s1
InChIKeyDIUWVWUQHHYUCP-RQTLQMQPSA-L
MW281.26 g/mol
LogP-2.11
Rot. Bonds5

About (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate

(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate (PubChem CID 6973613) has the molecular formula C13H15NO6-2 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
PubChem CID6973613
Molecular FormulaC13H15NO6-2
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
SMILESCC1(C)CC(=O)C(/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C1
InChIInChI=1S/C13H17NO6/c1-13(2)4-9(15)7(10(16)5-13)6-14-8(12(19)20)3-11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20)/p-2/b14-6+/t8-/m0/s1
InChIKeyDIUWVWUQHHYUCP-RQTLQMQPSA-L
XLogP-2.11
TPSA126.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate?
The IUPAC name of (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate (CID 6973613) is (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate.
What is the SMILES notation for (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate?
The canonical SMILES for (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate is CC1(C)CC(=O)C(/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C1.
What is the InChIKey of (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate?
The InChIKey is DIUWVWUQHHYUCP-RQTLQMQPSA-L. The full InChI is InChI=1S/C13H17NO6/c1-13(2)4-9(15)7(10(16)5-13)6-14-8(12(19)20)3-11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20)/p-2/b14-6+/t8-/m0/s1.
What are the key properties of (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate?
(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate has a molecular weight of 281.26 g/mol, XLogP of -2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate is sourced from PubChem (CID 6973613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).