(3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C15H20FNO2 — CID 10563636

IUPAC(3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2CF)O1
InChIInChI=1S/C15H20FNO2/c1-15(2)18-13-10-17(12(8-16)14(13)19-15)9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyYWHJSJIDYXZHRW-MELADBBJSA-N
MW265.33 g/mol
LogP2.36
Rot. Bonds3

About (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 10563636) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID10563636
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2CF)O1
InChIInChI=1S/C15H20FNO2/c1-15(2)18-13-10-17(12(8-16)14(13)19-15)9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyYWHJSJIDYXZHRW-MELADBBJSA-N
XLogP2.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
CID 135010272
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
CID 15114850
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
8-[1-(4-Fluorophenyl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 51076811
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 10563636) is (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2CF)O1.
What is the InChIKey of (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is YWHJSJIDYXZHRW-MELADBBJSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-15(2)18-13-10-17(12(8-16)14(13)19-15)9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 265.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-5-benzyl-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 10563636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).