(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole

C17H17NO2 — CID 13307148

IUPAC(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
SMILESc1ccc(CN2C[C@@H]3Oc4ccccc4O[C@H]3C2)cc1
InChIInChI=1S/C17H17NO2/c1-2-6-13(7-3-1)10-18-11-16-17(12-18)20-15-9-5-4-8-14(15)19-16/h1-9,16-17H,10-12H2/t16-,17-/m0/s1
InChIKeyRJWCQVDZKIFSQH-IRXDYDNUSA-N
MW267.33 g/mol
LogP2.71
Rot. Bonds2

About (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole

(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole (PubChem CID 13307148) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
PubChem CID13307148
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
SMILESc1ccc(CN2C[C@@H]3Oc4ccccc4O[C@H]3C2)cc1
InChIInChI=1S/C17H17NO2/c1-2-6-13(7-3-1)10-18-11-16-17(12-18)20-15-9-5-4-8-14(15)19-16/h1-9,16-17H,10-12H2/t16-,17-/m0/s1
InChIKeyRJWCQVDZKIFSQH-IRXDYDNUSA-N
XLogP2.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole with MolForge

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Related Compounds

(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
CID 10378994
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride
CID 67880524
(4aS,8aS)-3,7-dibenzyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazine
CID 10853443
(3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole
CID 22839558
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]
CID 140589678
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole?
The IUPAC name of (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole (CID 13307148) is (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole.
What is the SMILES notation for (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole?
The canonical SMILES for (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole is c1ccc(CN2C[C@@H]3Oc4ccccc4O[C@H]3C2)cc1.
What is the InChIKey of (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole?
The InChIKey is RJWCQVDZKIFSQH-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-6-13(7-3-1)10-18-11-16-17(12-18)20-15-9-5-4-8-14(15)19-16/h1-9,16-17H,10-12H2/t16-,17-/m0/s1.
What are the key properties of (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole?
(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole has a molecular weight of 267.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole is sourced from PubChem (CID 13307148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).