1-(azocane-2-carbonyl)azetidine-3-carboxylic acid

C12H20N2O3 — CID 114240179

IUPAC1-(azocane-2-carbonyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCCCCN2)C1
InChIInChI=1S/C12H20N2O3/c15-11(14-7-9(8-14)12(16)17)10-5-3-1-2-4-6-13-10/h9-10,13H,1-8H2,(H,16,17)
InChIKeyJJGZZFVBRXLSBS-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.45
Rot. Bonds2

About 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid

1-(azocane-2-carbonyl)azetidine-3-carboxylic acid (PubChem CID 114240179) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(azocane-2-carbonyl)azetidine-3-carboxylic acid
PubChem CID114240179
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-(azocane-2-carbonyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCCCCN2)C1
InChIInChI=1S/C12H20N2O3/c15-11(14-7-9(8-14)12(16)17)10-5-3-1-2-4-6-13-10/h9-10,13H,1-8H2,(H,16,17)
InChIKeyJJGZZFVBRXLSBS-UHFFFAOYSA-N
XLogP0.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 64568956
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
1-(pyrrolidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 10081902
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone
CID 119326244
(3-hydroxyazetidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 107217621
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
(3-hydroxyazetidin-1-yl)-[(2R)-piperidin-2-yl]methanone
CID 107217589
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
(3S)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 81125629
2-[1-[(2S)-piperidine-2-carbonyl]azetidin-3-yl]propanoic acid
CID 104914841
azacyclohenicosane-2-carboxylic acid
CID 22341743

Frequently Asked Questions

What is the IUPAC name of 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid (CID 114240179) is 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)C2CCCCCCN2)C1.
What is the InChIKey of 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid?
The InChIKey is JJGZZFVBRXLSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-11(14-7-9(8-14)12(16)17)10-5-3-1-2-4-6-13-10/h9-10,13H,1-8H2,(H,16,17).
What are the key properties of 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid?
1-(azocane-2-carbonyl)azetidine-3-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocane-2-carbonyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 114240179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).