2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid

C12H18N2O3 — CID 102659615

IUPAC2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(CC2(CC#N)CC2)C1
InChIInChI=1S/C12H18N2O3/c1-11(17-6-10(15)16)7-14(8-11)9-12(2-3-12)4-5-13/h2-4,6-9H2,1H3,(H,15,16)
InChIKeyYCZVNJNDKNAZLS-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.86
Rot. Bonds6

About 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659615) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659615
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(CC2(CC#N)CC2)C1
InChIInChI=1S/C12H18N2O3/c1-11(17-6-10(15)16)7-14(8-11)9-12(2-3-12)4-5-13/h2-4,6-9H2,1H3,(H,15,16)
InChIKeyYCZVNJNDKNAZLS-UHFFFAOYSA-N
XLogP0.86
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659615) is 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(CC2(CC#N)CC2)C1.
What is the InChIKey of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is YCZVNJNDKNAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-11(17-6-10(15)16)7-14(8-11)9-12(2-3-12)4-5-13/h2-4,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 238.29 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).