3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid

C12H21NO4 — CID 79695707

IUPAC3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCOC1(OC)CN(C2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C12H21NO4/c1-16-12(17-2)7-13(8-12)10-5-3-4-9(6-10)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyRCNNKYPLAGDROQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.93
Rot. Bonds4

About 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid

3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 79695707) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID79695707
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCOC1(OC)CN(C2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C12H21NO4/c1-16-12(17-2)7-13(8-12)10-5-3-4-9(6-10)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyRCNNKYPLAGDROQ-UHFFFAOYSA-N
XLogP0.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-azaspiro[3.5]nonan-2-yl)cyclohexane-1-carboxylic acid
CID 79694969
3-(4-methylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79695493
3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 70920708
(3R)-3-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 70920669
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 103499629
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
(2R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxylic acid
CID 98202645
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
3-[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 107393973
(1R,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 98112266
3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexane-1-carboxylic acid
CID 79580516

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid (CID 79695707) is 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid is COC1(OC)CN(C2CCCC(C(=O)O)C2)C1.
What is the InChIKey of 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is RCNNKYPLAGDROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-16-12(17-2)7-13(8-12)10-5-3-4-9(6-10)11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid?
3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79695707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).