3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile

C10H16N2O2 — CID 163622036

IUPAC3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile
SMILESCC[C@H](C)OC1CN(C(=O)CC#N)C1
InChIInChI=1S/C10H16N2O2/c1-3-8(2)14-9-6-12(7-9)10(13)4-5-11/h8-9H,3-4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyHOXPAMVFJUNMDI-QMMMGPOBSA-N
MW196.25 g/mol
LogP0.93
Rot. Bonds4

About 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile

3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile (PubChem CID 163622036) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile
PubChem CID163622036
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile
SMILESCC[C@H](C)OC1CN(C(=O)CC#N)C1
InChIInChI=1S/C10H16N2O2/c1-3-8(2)14-9-6-12(7-9)10(13)4-5-11/h8-9H,3-4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyHOXPAMVFJUNMDI-QMMMGPOBSA-N
XLogP0.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile (CID 163622036) is 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile is CC[C@H](C)OC1CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile?
The InChIKey is HOXPAMVFJUNMDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-8(2)14-9-6-12(7-9)10(13)4-5-11/h8-9H,3-4,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile?
3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile has a molecular weight of 196.25 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-butan-2-yl]oxyazetidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 163622036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).