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

C13H17NO2 — CID 23635083

IUPAC(3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@@H](c3ccccc3)NC[C@H]2O1
InChIInChI=1S/C13H17NO2/c1-13(2)15-10-8-14-11(12(10)16-13)9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyBOXRIEGJGQRNIC-IJLUTSLNSA-N
MW219.28 g/mol
LogP1.85
Rot. Bonds1

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

(3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 23635083) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID23635083
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@@H](c3ccccc3)NC[C@H]2O1
InChIInChI=1S/C13H17NO2/c1-13(2)15-10-8-14-11(12(10)16-13)9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyBOXRIEGJGQRNIC-IJLUTSLNSA-N
XLogP1.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine
CID 15688641
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
(2S)-2-(1,3-dioxolan-2-ylmethylamino)-2-phenylethanol
CID 75501635
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
(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole
CID 118281804
(S)-N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 11042283
(3aS,4R,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10588580

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (CID 23635083) is (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@H]2[C@@H](c3ccccc3)NC[C@H]2O1.
What is the InChIKey of (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is BOXRIEGJGQRNIC-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)15-10-8-14-11(12(10)16-13)9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 219.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 23635083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).