2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid

C14H24N2O4 — CID 102658176

IUPAC2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CCCCC2CN)C1
InChIInChI=1S/C14H24N2O4/c1-14(20-7-12(17)18)8-16(9-14)13(19)11-5-3-2-4-10(11)6-15/h10-11H,2-9,15H2,1H3,(H,17,18)
InChIKeyZHLJPTMDPBKDAM-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.45
Rot. Bonds5

About 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658176) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658176
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CCCCC2CN)C1
InChIInChI=1S/C14H24N2O4/c1-14(20-7-12(17)18)8-16(9-14)13(19)11-5-3-2-4-10(11)6-15/h10-11H,2-9,15H2,1H3,(H,17,18)
InChIKeyZHLJPTMDPBKDAM-UHFFFAOYSA-N
XLogP0.45
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658176) is 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C2CCCCC2CN)C1.
What is the InChIKey of 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is ZHLJPTMDPBKDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-14(20-7-12(17)18)8-16(9-14)13(19)11-5-3-2-4-10(11)6-15/h10-11H,2-9,15H2,1H3,(H,17,18).
What are the key properties of 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 284.36 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).