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

C12H20N2O3 — CID 60808261

IUPAC4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20N2O3/c1-2-7-13-11(15)8-14-10-5-3-9(4-6-10)12(16)17/h2,9-10,14H,1,3-8H2,(H,13,15)(H,16,17)
InChIKeyVMCHZSDTZQGHQO-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.52
Rot. Bonds6

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

4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60808261) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid
PubChem CID60808261
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20N2O3/c1-2-7-13-11(15)8-14-10-5-3-9(4-6-10)12(16)17/h2,9-10,14H,1,3-8H2,(H,13,15)(H,16,17)
InChIKeyVMCHZSDTZQGHQO-UHFFFAOYSA-N
XLogP0.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(cyclopropylmethylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60808097
2-[(3-methylcyclopentyl)amino]-N-prop-2-enylacetamide
CID 115919847
4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60809879
4-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60808417
3-[[2-(cyclopropylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66031562
4-(hept-6-enylamino)cyclohexane-1-carboxylic acid
CID 107007791
4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 60809074
4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylic acid
CID 60808095
2-(cyclopropylamino)-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 60842326
4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid
CID 114451153
3-(cyclohexylamino)-N-prop-2-enylpropanamide
CID 109011800
4-[[2-(dipropylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60809865

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid (CID 60808261) is 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid is C=CCNC(=O)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VMCHZSDTZQGHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-7-13-11(15)8-14-10-5-3-9(4-6-10)12(16)17/h2,9-10,14H,1,3-8H2,(H,13,15)(H,16,17).
What are the key properties of 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60808261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).