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

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

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Related Compounds

3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202195
2-amino-1-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone
CID 129498097
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
CID 129497295
3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 121202208
4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid
CID 129495856
3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
CID 58394899
3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 130857730
1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid
CID 170620640
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile
CID 129498157

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).