4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid

C18H23F3N2O5S — CID 155847589

IUPAC4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3S.C2HF3O2/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;3-2(4,5)1(6)7/h2-5,14-16H,6-11H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1
InChIKeyNPABVQDYRGQOGG-NLQWVURJSA-N
MW436.45 g/mol
LogP1.68
Rot. Bonds2

About 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid

4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 155847589) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID155847589
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3S.C2HF3O2/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;3-2(4,5)1(6)7/h2-5,14-16H,6-11H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1
InChIKeyNPABVQDYRGQOGG-NLQWVURJSA-N
XLogP1.68
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742619
[(3aR,4R,8bR)-4-morpholin-4-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824520
(3aR,4R,8bR)-N-methyl-2-methylsulfonyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155828728
4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155836805
4-[(3aR,4R,8bR)-2-cyclopropylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155837867
2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155840048
1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155840871
4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155841387
N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155843865
(3aR,4R,8bR)-2-cyclopropylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155846267
(3aR,4R,8bR)-N,N-dimethyl-4-morpholin-4-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155847137
4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155847444

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid (CID 155847589) is 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is NPABVQDYRGQOGG-NLQWVURJSA-N. The full InChI is InChI=1S/C16H22N2O3S.C2HF3O2/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;3-2(4,5)1(6)7/h2-5,14-16H,6-11H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1.
What are the key properties of 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid?
4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 436.45 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).