4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid

C13H21N3O4 — CID 106279455

IUPAC4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCNC(=O)C(C)(C)CNC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H21N3O4/c1-13(2,11(19)14-3)7-15-12(20)16-9-5-4-8(6-9)10(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,14,19)(H,17,18)(H2,15,16,20)
InChIKeyGASJFLXESXPBIU-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.09
Rot. Bonds5

About 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 106279455) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID106279455
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCNC(=O)C(C)(C)CNC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H21N3O4/c1-13(2,11(19)14-3)7-15-12(20)16-9-5-4-8(6-9)10(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,14,19)(H,17,18)(H2,15,16,20)
InChIKeyGASJFLXESXPBIU-UHFFFAOYSA-N
XLogP0.09
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 106279258
4-(ethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216361
4-(butylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216867
4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216817
4-(2-methoxyethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216090
4-(2-cyclopentylethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216844
4-[(4-ethylcyclohexyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191671
4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79210811
4-(2-piperidin-1-ylpropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79191668
4-(3-sulfamoylpropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79215980
4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79757554
3-(tert-butylcarbamoylamino)-N,2,2-trimethylpropanamide
CID 103822805

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 106279455) is 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid is CNC(=O)C(C)(C)CNC(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is GASJFLXESXPBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(2,11(19)14-3)7-15-12(20)16-9-5-4-8(6-9)10(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,14,19)(H,17,18)(H2,15,16,20).
What are the key properties of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 106279455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).