3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile

C11H18N2O3 — CID 123566665

IUPAC3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile
SMILESCC1(C)OC2C(N)CC(OCCC#N)C2O1
InChIInChI=1S/C11H18N2O3/c1-11(2)15-9-7(13)6-8(10(9)16-11)14-5-3-4-12/h7-10H,3,5-6,13H2,1-2H3
InChIKeyFABHVSXNUBUEQU-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.54
Rot. Bonds3

About 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile

3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile (PubChem CID 123566665) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile.

Molecular Properties

Compound Name3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile
PubChem CID123566665
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile
SMILESCC1(C)OC2C(N)CC(OCCC#N)C2O1
InChIInChI=1S/C11H18N2O3/c1-11(2)15-9-7(13)6-8(10(9)16-11)14-5-3-4-12/h7-10H,3,5-6,13H2,1-2H3
InChIKeyFABHVSXNUBUEQU-UHFFFAOYSA-N
XLogP0.54
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(3aR,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 134714753
2-[[(3aS,4R,6S,6aR)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 78358204
(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
CID 126725455
(3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
CID 144528998
(3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid
CID 71609772
2-[[(3aR,4S,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 148584405
CID 123923765
CID 123923765
3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile
CID 6432175
(3aS,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 169433456
(3aR,4R,6S,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 172641360
3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile
CID 154323667
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile?
The IUPAC name of 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile (CID 123566665) is 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile.
What is the SMILES notation for 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile?
The canonical SMILES for 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile is CC1(C)OC2C(N)CC(OCCC#N)C2O1.
What is the InChIKey of 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile?
The InChIKey is FABHVSXNUBUEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2)15-9-7(13)6-8(10(9)16-11)14-5-3-4-12/h7-10H,3,5-6,13H2,1-2H3.
What are the key properties of 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile?
3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile has a molecular weight of 226.28 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile is sourced from PubChem (CID 123566665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).