3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile

C10H14N2O2 — CID 129494893

IUPAC3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
SMILESCOC1[C@H]2C[C@H]1CN(C(=O)CC#N)C2
InChIInChI=1S/C10H14N2O2/c1-14-10-7-4-8(10)6-12(5-7)9(13)2-3-11/h7-8,10H,2,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyFHBDIYBIIWNPJH-YUMQZZPRSA-N
MW194.23 g/mol
LogP0.39
Rot. Bonds2

About 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile

3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile (PubChem CID 129494893) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
PubChem CID129494893
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
SMILESCOC1[C@H]2C[C@H]1CN(C(=O)CC#N)C2
InChIInChI=1S/C10H14N2O2/c1-14-10-7-4-8(10)6-12(5-7)9(13)2-3-11/h7-8,10H,2,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyFHBDIYBIIWNPJH-YUMQZZPRSA-N
XLogP0.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile (CID 129494893) is 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile is COC1[C@H]2C[C@H]1CN(C(=O)CC#N)C2.
What is the InChIKey of 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile?
The InChIKey is FHBDIYBIIWNPJH-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-14-10-7-4-8(10)6-12(5-7)9(13)2-3-11/h7-8,10H,2,4-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile?
3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile has a molecular weight of 194.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129494893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).