(3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

C13H16FNO2 — CID 71812749

IUPAC(3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@@H](CN[C@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C13H16FNO2/c1-13(2)16-10-7-15-11(12(10)17-13)8-3-5-9(14)6-4-8/h3-6,10-12,15H,7H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyZSQMGJCWESLMFA-GRYCIOLGSA-N
MW237.27 g/mol
LogP1.99
Rot. Bonds1

About (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

(3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 71812749) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID71812749
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@@H](CN[C@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C13H16FNO2/c1-13(2)16-10-7-15-11(12(10)17-13)8-3-5-9(14)6-4-8/h3-6,10-12,15H,7H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyZSQMGJCWESLMFA-GRYCIOLGSA-N
XLogP1.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole with MolForge

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Related Compounds

(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
1-(3-fluorophenyl)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]ethanamine
CID 86782015
(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 69729246
2-(3-Fluorophenyl)-4-methoxypyrrolidine
CID 105448990
(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole
CID 118281804
[(5R)-5-(2-fluorophenyl)pyrrolidin-3-yl] acetate
CID 118879051
[5-(2-Fluorophenyl)pyrrolidin-3-yl] acetate
CID 118879052
(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidine
CID 134199959
5-(3-Fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidine
CID 138487390

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (CID 71812749) is (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@@H]2[C@@H](CN[C@H]2c2ccc(F)cc2)O1.
What is the InChIKey of (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is ZSQMGJCWESLMFA-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-13(2)16-10-7-15-11(12(10)17-13)8-3-5-9(14)6-4-8/h3-6,10-12,15H,7H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 237.27 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 71812749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).