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

C14H19NO2 — CID 11831337

IUPAC(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2CN(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C14H19NO2/c1-14(2)16-12-9-15(10-13(12)17-14)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+
InChIKeyBJYOPFBJOFXNPU-BETUJISGSA-N
MW233.31 g/mol
LogP2.02
Rot. Bonds2

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

(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 11831337) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID11831337
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2CN(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C14H19NO2/c1-14(2)16-12-9-15(10-13(12)17-14)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+
InChIKeyBJYOPFBJOFXNPU-BETUJISGSA-N
XLogP2.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 10424474
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
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(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
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3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
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CID 143088563
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
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3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione
CID 11518621

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 11831337) is (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@H]2CN(Cc3ccccc3)C[C@H]2O1.
What is the InChIKey of (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is BJYOPFBJOFXNPU-BETUJISGSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2)16-12-9-15(10-13(12)17-14)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+.
What are the key properties of (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 233.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 11831337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).