(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H24N2O3S — CID 129425319

IUPAC(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cccc(CS(=O)(=O)N2C[C@@H]3CCCN3C[C@H]2C)c1
InChIInChI=1S/C16H24N2O3S/c1-13-10-17-8-4-6-15(17)11-18(13)22(19,20)12-14-5-3-7-16(9-14)21-2/h3,5,7,9,13,15H,4,6,8,10-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyCKHKQINNPXWILF-HIFRSBDPSA-N
MW324.45 g/mol
LogP1.69
Rot. Bonds4

About (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 129425319) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID129425319
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cccc(CS(=O)(=O)N2C[C@@H]3CCCN3C[C@H]2C)c1
InChIInChI=1S/C16H24N2O3S/c1-13-10-17-8-4-6-15(17)11-18(13)22(19,20)12-14-5-3-7-16(9-14)21-2/h3,5,7,9,13,15H,4,6,8,10-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyCKHKQINNPXWILF-HIFRSBDPSA-N
XLogP1.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,8aS)-2-[(3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604019
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
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1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine
CID 119984276
3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 119989223
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71931391
(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340687
(2R)-4-cyclohexyl-2-[(3-methoxyphenyl)methyl]morpholine
CID 25376241
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 129425319) is (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1cccc(CS(=O)(=O)N2C[C@@H]3CCCN3C[C@H]2C)c1.
What is the InChIKey of (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is CKHKQINNPXWILF-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-13-10-17-8-4-6-15(17)11-18(13)22(19,20)12-14-5-3-7-16(9-14)21-2/h3,5,7,9,13,15H,4,6,8,10-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 324.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 129425319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).