4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid

C13H21N3O4 — CID 60809867

IUPAC4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)NC(=O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21N3O4/c1-2-7-14-13(20)16-11(17)8-15-10-5-3-9(4-6-10)12(18)19/h2,9-10,15H,1,3-8H2,(H,18,19)(H2,14,16,17,20)
InChIKeyTUVILTQWQZSYNI-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.23
Rot. Bonds6

About 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid

4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60809867) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid
PubChem CID60809867
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)NC(=O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21N3O4/c1-2-7-14-13(20)16-11(17)8-15-10-5-3-9(4-6-10)12(18)19/h2,9-10,15H,1,3-8H2,(H,18,19)(H2,14,16,17,20)
InChIKeyTUVILTQWQZSYNI-UHFFFAOYSA-N
XLogP0.23
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-Dioxoimidazolidin-1-yl)cyclohexane-1-carboxylic acid
CID 58356180
4-[[(E)-3-ethoxyprop-2-enoyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 169770144
4-(3-Ethoxyprop-2-enoylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 169770145
4-[[1-(Methylcarbamoylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 54921505
4-[[2-(Carbamoylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 60808051
4-[[2-(3-Methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808227
4-[[2-Oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid
CID 60808261
4-[[2-(Carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 60808381
4-[[2-(Carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 60808382
4-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60808388
4-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60808417
4-[[2-(Methylcarbamoylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60808421

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid (CID 60809867) is 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid is C=CCNC(=O)NC(=O)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is TUVILTQWQZSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-2-7-14-13(20)16-11(17)8-15-10-5-3-9(4-6-10)12(18)19/h2,9-10,15H,1,3-8H2,(H,18,19)(H2,14,16,17,20).
What are the key properties of 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).