4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H24N2O4 — CID 79870653

IUPAC4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCCC1(C)C
InChIInChI=1S/C15H24N2O4/c1-9(10(2)13(19)20)12(18)17-14(21)16-11-7-5-6-8-15(11,3)4/h11H,5-8H2,1-4H3,(H,19,20)(H2,16,17,18,21)
InChIKeyFRWZEEYXGJUVGY-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.20
Rot. Bonds3

About 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 79870653) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID79870653
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCCC1(C)C
InChIInChI=1S/C15H24N2O4/c1-9(10(2)13(19)20)12(18)17-14(21)16-11-7-5-6-8-15(11,3)4/h11H,5-8H2,1-4H3,(H,19,20)(H2,16,17,18,21)
InChIKeyFRWZEEYXGJUVGY-UHFFFAOYSA-N
XLogP2.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 79877852
1-[(2,2-dimethylcyclohexyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 79878705
2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76993602
4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77013071
1-(2,2-dimethylcyclopentyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111841148
1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 79877770
4-[(2,2-dimethylcyclohexyl)carbamoylamino]oxolane-3-carboxylic acid
CID 79877784
4-[(2,2-dimethylcyclohexyl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 79871435
5-[(2,2-dimethylcyclopentyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 79878603
6-[(2,2-dimethylcyclohexyl)carbamoylamino]hexanoic acid
CID 79873494
3-[(2,2-dimethylcyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 79862092

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 79870653) is 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCCC1(C)C.
What is the InChIKey of 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is FRWZEEYXGJUVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-9(10(2)13(19)20)12(18)17-14(21)16-11-7-5-6-8-15(11,3)4/h11H,5-8H2,1-4H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 79870653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).