3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile

C9H12N2O2 — CID 129497295

IUPAC3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1C[C@H]2COC[C@@H]2C1
InChIInChI=1S/C9H12N2O2/c10-2-1-9(12)11-3-7-5-13-6-8(7)4-11/h7-8H,1,3-6H2/t7-,8-/m0/s1
InChIKeyMIGDGYONNVWNHE-YUMQZZPRSA-N
MW180.21 g/mol
LogP0.00
Rot. Bonds1

About 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile

3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile (PubChem CID 129497295) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
PubChem CID129497295
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1C[C@H]2COC[C@@H]2C1
InChIInChI=1S/C9H12N2O2/c10-2-1-9(12)11-3-7-5-13-6-8(7)4-11/h7-8H,1,3-6H2/t7-,8-/m0/s1
InChIKeyMIGDGYONNVWNHE-YUMQZZPRSA-N
XLogP0.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202195
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
CID 129494893
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-aminoethanone
CID 129495718
3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile
CID 130701717
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
CID 129499985
3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
CID 58394899
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 130857730
1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid
CID 170620640
3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile
CID 129499996
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile (CID 129497295) is 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile is N#CCC(=O)N1C[C@H]2COC[C@@H]2C1.
What is the InChIKey of 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile?
The InChIKey is MIGDGYONNVWNHE-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-2-1-9(12)11-3-7-5-13-6-8(7)4-11/h7-8H,1,3-6H2/t7-,8-/m0/s1.
What are the key properties of 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile?
3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile has a molecular weight of 180.21 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129497295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).