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

C16H23NO2 — CID 10869050

IUPAC(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C16H23NO2/c1-11-14-15(19-16(3,4)18-14)12(2)17(11)10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3/t11-,12+,14-,15+
InChIKeyQWQOTNKCOQVKBE-CUFDPUGPSA-N
MW261.37 g/mol
LogP2.80
Rot. Bonds2

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

(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 10869050) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID10869050
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C16H23NO2/c1-11-14-15(19-16(3,4)18-14)12(2)17(11)10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3/t11-,12+,14-,15+
InChIKeyQWQOTNKCOQVKBE-CUFDPUGPSA-N
XLogP2.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole with MolForge

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Related Compounds

(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
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CID 124747563
[(3aR,4S,6R,7R,7aR)-5-benzyl-2,2,6-trimethyl-4-(methylcarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] benzoate
CID 118461036
4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole
CID 20718104
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CID 90064715
(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
CID 139206220
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
(2S,3S,5S,6R)-1-benzyl-2,5,6-trimethylpiperidin-3-amine
CID 95242096
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
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CID 22992065
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 10869050) is (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](C)N1Cc1ccccc1.
What is the InChIKey of (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is QWQOTNKCOQVKBE-CUFDPUGPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-14-15(19-16(3,4)18-14)12(2)17(11)10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3/t11-,12+,14-,15+.
What are the key properties of (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 261.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 10869050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).