2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid

C13H22N2O4 — CID 102658225

IUPAC2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CCC(N)CC2)C1
InChIInChI=1S/C13H22N2O4/c1-13(19-6-11(16)17)7-15(8-13)12(18)9-2-4-10(14)5-3-9/h9-10H,2-8,14H2,1H3,(H,16,17)
InChIKeySGVITEGKRRXYCG-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.21
Rot. Bonds4

About 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658225) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658225
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CCC(N)CC2)C1
InChIInChI=1S/C13H22N2O4/c1-13(19-6-11(16)17)7-15(8-13)12(18)9-2-4-10(14)5-3-9/h9-10H,2-8,14H2,1H3,(H,16,17)
InChIKeySGVITEGKRRXYCG-UHFFFAOYSA-N
XLogP0.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(cycloheptanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657218
2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658176
2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102657651
2-[1-[2-(azetidin-3-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658206
2-[1-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 106670657
2-[1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658238
2-[1-(1-aminocyclopentanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658307
2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658627
2-(1-but-3-enoyl-3-methylazetidin-3-yl)oxyacetic acid
CID 102657283
2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658290
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657306
2-[3-methyl-1-(4-methylcyclohexyl)azetidin-3-yl]oxyacetic acid
CID 102659757

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658225) is 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C2CCC(N)CC2)C1.
What is the InChIKey of 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is SGVITEGKRRXYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(19-6-11(16)17)7-15(8-13)12(18)9-2-4-10(14)5-3-9/h9-10H,2-8,14H2,1H3,(H,16,17).
What are the key properties of 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 270.33 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).