4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine

C16H22N2O3S — CID 125255621

IUPAC4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine
SMILESCS(=O)(=O)N1C[C@@H]2[C@H](C1)c1ccccc1[C@@H]2N1CCOCC1
InChIInChI=1S/C16H22N2O3S/c1-22(19,20)18-10-14-12-4-2-3-5-13(12)16(15(14)11-18)17-6-8-21-9-7-17/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+/m1/s1
InChIKeyYTMOYHYKLCYQNL-OAGGEKHMSA-N
MW322.43 g/mol
LogP1.05
Rot. Bonds2

About 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine

4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine (PubChem CID 125255621) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine.

Molecular Properties

Compound Name4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine
PubChem CID125255621
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine
SMILESCS(=O)(=O)N1C[C@@H]2[C@H](C1)c1ccccc1[C@@H]2N1CCOCC1
InChIInChI=1S/C16H22N2O3S/c1-22(19,20)18-10-14-12-4-2-3-5-13(12)16(15(14)11-18)17-6-8-21-9-7-17/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+/m1/s1
InChIKeyYTMOYHYKLCYQNL-OAGGEKHMSA-N
XLogP1.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine?
The IUPAC name of 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine (CID 125255621) is 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine.
What is the SMILES notation for 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine?
The canonical SMILES for 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine is CS(=O)(=O)N1C[C@@H]2[C@H](C1)c1ccccc1[C@@H]2N1CCOCC1.
What is the InChIKey of 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine?
The InChIKey is YTMOYHYKLCYQNL-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22(19,20)18-10-14-12-4-2-3-5-13(12)16(15(14)11-18)17-6-8-21-9-7-17/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine?
4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine has a molecular weight of 322.43 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,8bS)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine is sourced from PubChem (CID 125255621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).