(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H24N2O — CID 120967173

IUPAC(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cccc(C)c1OCCN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H24N2O/c1-12-4-3-5-13(2)16(12)19-7-6-18-10-14-8-17-9-15(14)11-18/h3-5,14-15,17H,6-11H2,1-2H3/t14-,15+
InChIKeyBVKYWHYDKGFKLZ-GASCZTMLSA-N
MW260.38 g/mol
LogP1.83
Rot. Bonds4

About (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120967173) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120967173
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cccc(C)c1OCCN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H24N2O/c1-12-4-3-5-13(2)16(12)19-7-6-18-10-14-8-17-9-15(14)11-18/h3-5,14-15,17H,6-11H2,1-2H3/t14-,15+
InChIKeyBVKYWHYDKGFKLZ-GASCZTMLSA-N
XLogP1.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916021
(3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120663775
1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-4-amine;hydrochloride
CID 120965850
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(1,3-dioxolan-2-yl)piperidine
CID 56554923
1-[1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 120966169
1-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]piperazine
CID 11278783
1-[2-(2,6-dimethylphenoxy)ethyl]pyrrole
CID 82078644
(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660794
1-[1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-3-yl]piperazin-2-one
CID 120983046
(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120781
5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916822
5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60971520

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120967173) is (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cccc(C)c1OCCN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is BVKYWHYDKGFKLZ-GASCZTMLSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-4-3-5-13(2)16(12)19-7-6-18-10-14-8-17-9-15(14)11-18/h3-5,14-15,17H,6-11H2,1-2H3/t14-,15+.
What are the key properties of (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 260.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120967173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).