1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C12H18N2O3 — CID 54867554

IUPAC1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESN#CCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18N2O3/c13-7-4-8-14-10(15)9-12(11(16)17)5-2-1-3-6-12/h1-6,8-9H2,(H,14,15)(H,16,17)
InChIKeyTUPZZHOXNPWMRS-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.44
Rot. Bonds5

About 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 54867554) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID54867554
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESN#CCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18N2O3/c13-7-4-8-14-10(15)9-12(11(16)17)5-2-1-3-6-12/h1-6,8-9H2,(H,14,15)(H,16,17)
InChIKeyTUPZZHOXNPWMRS-UHFFFAOYSA-N
XLogP1.44
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 62667350
1-[2-[(1-hydroxycyclopentyl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 65108325
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-(2-acetamidoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402208
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-(6-hydroxyhexylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107846493
CID 89009885
CID 89009885
1-[2-oxo-2-(2-sulfamoylethylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43552024
1-[2-[2-(dimethylsulfamoyl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 106334798

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 54867554) is 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is N#CCCNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is TUPZZHOXNPWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c13-7-4-8-14-10(15)9-12(11(16)17)5-2-1-3-6-12/h1-6,8-9H2,(H,14,15)(H,16,17).
What are the key properties of 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54867554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).