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

C14H22N2O4 — CID 79877852

IUPAC4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCC1(C)C
InChIInChI=1S/C14H22N2O4/c1-8(9(2)12(18)19)11(17)16-13(20)15-10-6-5-7-14(10,3)4/h10H,5-7H2,1-4H3,(H,18,19)(H2,15,16,17,20)
InChIKeyAHHWREIPZIBKAJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.81
Rot. Bonds3

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

4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 79877852) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID79877852
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCC1(C)C
InChIInChI=1S/C14H22N2O4/c1-8(9(2)12(18)19)11(17)16-13(20)15-10-6-5-7-14(10,3)4/h10H,5-7H2,1-4H3,(H,18,19)(H2,15,16,17,20)
InChIKeyAHHWREIPZIBKAJ-UHFFFAOYSA-N
XLogP1.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.81
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-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 79870653
1-(2,2-dimethylcyclopentyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111841148
4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 79877770
2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76993602
5-[(2,2-dimethylcyclopentyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 79878603
3-(2,2-dimethylcyclopentyl)-1,1-dimethylurea
CID 115680560
2-cyclopropyl-2-[(2,2-dimethylcyclopentyl)carbamoylamino]propanoic acid
CID 79878699
3-[(2,2-dimethylcyclopentyl)amino]-3-oxopropanoic acid
CID 79873237
1-[(2,2-dimethylcyclopentyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 79872847
1-[(2,2-dimethylcyclohexyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 79878705
N-(2,2-dimethylcyclopentyl)-2,2-dimethylpropanamide
CID 79872163
4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77013071

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 79877852) is 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCC1(C)C.
What is the InChIKey of 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is AHHWREIPZIBKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-8(9(2)12(18)19)11(17)16-13(20)15-10-6-5-7-14(10,3)4/h10H,5-7H2,1-4H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 79877852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).