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

C13H20N2O5 — CID 114451153

IUPAC4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)NC(=O)COC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N2O5/c1-2-7-14-13(19)15-11(16)8-20-10-5-3-9(4-6-10)12(17)18/h2,9-10H,1,3-8H2,(H,17,18)(H2,14,15,16,19)
InChIKeyHSLZVVLVRFMOPB-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.66
Rot. Bonds6

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

4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid (PubChem CID 114451153) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid
PubChem CID114451153
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)NC(=O)COC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N2O5/c1-2-7-14-13(19)15-11(16)8-20-10-5-3-9(4-6-10)12(17)18/h2,9-10H,1,3-8H2,(H,17,18)(H2,14,15,16,19)
InChIKeyHSLZVVLVRFMOPB-UHFFFAOYSA-N
XLogP0.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-enoxycyclohexane-1-carboxylic acid
CID 114451318
4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid
CID 60808261
2-[4-(2-methylpropoxy)piperidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 87022015
N-(prop-2-enylcarbamoyl)but-3-enamide
CID 87949156
2-[1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-4-yl]oxyacetic acid
CID 63903003
4-(2,3-dichloroprop-2-enoxy)cyclohexane-1-carboxylic acid
CID 104928309
4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid
CID 114450972
2-[1-(prop-2-enylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 63875053
2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 79370158
4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 18757083
2-piperidin-1-yl-N-(prop-2-enylcarbamoyl)acetamide
CID 27131383
2-(azepan-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
CID 27131769

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid (CID 114451153) is 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid is C=CCNC(=O)NC(=O)COC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid?
The InChIKey is HSLZVVLVRFMOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-2-7-14-13(19)15-11(16)8-20-10-5-3-9(4-6-10)12(17)18/h2,9-10H,1,3-8H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid?
4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).