1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid

C12H20N2O3 — CID 112746856

IUPAC1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid
SMILESNC/C=C/C(=O)N1CCCCCCC1C(=O)O
InChIInChI=1S/C12H20N2O3/c13-8-5-7-11(15)14-9-4-2-1-3-6-10(14)12(16)17/h5,7,10H,1-4,6,8-9,13H2,(H,16,17)/b7-5+
InChIKeyJJIFYWROGQRLQL-FNORWQNLSA-N
MW240.30 g/mol
LogP0.75
Rot. Bonds3

About 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid

1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid (PubChem CID 112746856) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid
PubChem CID112746856
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid
SMILESNC/C=C/C(=O)N1CCCCCCC1C(=O)O
InChIInChI=1S/C12H20N2O3/c13-8-5-7-11(15)14-9-4-2-1-3-6-10(14)12(16)17/h5,7,10H,1-4,6,8-9,13H2,(H,16,17)/b7-5+
InChIKeyJJIFYWROGQRLQL-FNORWQNLSA-N
XLogP0.75
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
1-(3-aminopropanoyl)azepane-2-carboxylic acid
CID 64564266
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 68940110
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid
CID 65228427
1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid
CID 58958728

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid?
The IUPAC name of 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid (CID 112746856) is 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid?
The canonical SMILES for 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid is NC/C=C/C(=O)N1CCCCCCC1C(=O)O.
What is the InChIKey of 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid?
The InChIKey is JJIFYWROGQRLQL-FNORWQNLSA-N. The full InChI is InChI=1S/C12H20N2O3/c13-8-5-7-11(15)14-9-4-2-1-3-6-10(14)12(16)17/h5,7,10H,1-4,6,8-9,13H2,(H,16,17)/b7-5+.
What are the key properties of 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid?
1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid is sourced from PubChem (CID 112746856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).