1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid

C14H25NO4 — CID 79694845

IUPAC1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)(N2CC(OC)(OC)C2)CC1
InChIInChI=1S/C14H25NO4/c1-4-11-5-7-13(8-6-11,12(16)17)15-9-14(10-15,18-2)19-3/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyQYAAIMCAWMIYLI-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.71
Rot. Bonds5

About 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid

1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 79694845) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID79694845
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)(N2CC(OC)(OC)C2)CC1
InChIInChI=1S/C14H25NO4/c1-4-11-5-7-13(8-6-11,12(16)17)15-9-14(10-15,18-2)19-3/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyQYAAIMCAWMIYLI-UHFFFAOYSA-N
XLogP1.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.71
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

4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid
CID 61293780
4-ethyl-1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 62933457
4-ethyl-1-(2-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid
CID 114992597
1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid
CID 70366227
4-ethyl-1-[2-(3-methoxypropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 103184874
1-(cyclopropylmethylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 61001600
1-(diethylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43803655
4-ethyl-1-ethylsulfanylcyclohexane-1-carboxylic acid
CID 114989210
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
cis-(1R,4R)-1-amino-4-ethylcycloheptane-1-carboxylic acid
CID 124509233
acetic acid;ethylcyclopropane
CID 175213909
3-ethyl-1-(2-methoxyethyl)cyclopentane-1-carboxylic acid
CID 65409459

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid (CID 79694845) is 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)(N2CC(OC)(OC)C2)CC1.
What is the InChIKey of 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is QYAAIMCAWMIYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-11-5-7-13(8-6-11,12(16)17)15-9-14(10-15,18-2)19-3/h11H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxyazetidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79694845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).