1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C13H20N2O3 — CID 62667350

IUPAC1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESN#CCCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H20N2O3/c14-8-4-5-9-15-11(16)10-13(12(17)18)6-2-1-3-7-13/h1-7,9-10H2,(H,15,16)(H,17,18)
InChIKeyHGFRIXDTEKRGJN-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.83
Rot. Bonds6

About 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 62667350) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID62667350
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESN#CCCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H20N2O3/c14-8-4-5-9-15-11(16)10-13(12(17)18)6-2-1-3-7-13/h1-7,9-10H2,(H,15,16)(H,17,18)
InChIKeyHGFRIXDTEKRGJN-UHFFFAOYSA-N
XLogP1.83
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.83
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-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867554
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
2-[1-[2-(4-cyanobutylamino)-2-oxoethyl]cyclohexyl]acetic acid
CID 63297334
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-[(1-hydroxycyclopentyl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 65108325
1-[2-(2-acetamidoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402208
1-[2-(3-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43529686
1-[2-(3-methylsulfonylpropylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 54906188

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 62667350) is 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is N#CCCCNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is HGFRIXDTEKRGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-8-4-5-9-15-11(16)10-13(12(17)18)6-2-1-3-7-13/h1-7,9-10H2,(H,15,16)(H,17,18).
What are the key properties of 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62667350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).