(4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

C19H27F3N2O6S — CID 155850221

IUPAC(4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1ccccc1)CC[C@H]2OC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-22-11-10-18-12-15-16(13-18)19(9-8-17(15)23-2)24(20,21)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3;(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeySPDOOIOKLSOEFI-NINZUIERSA-N
MW468.49 g/mol
LogP1.68
Rot. Bonds6

About (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

(4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155850221) has the molecular formula C19H27F3N2O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155850221
Molecular FormulaC19H27F3N2O6S
Molecular Weight468.49 g/mol
Exact Mass468.15
IUPAC Name(4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1ccccc1)CC[C@H]2OC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-22-11-10-18-12-15-16(13-18)19(9-8-17(15)23-2)24(20,21)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3;(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeySPDOOIOKLSOEFI-NINZUIERSA-N
XLogP1.68
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 155850221) is (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is COCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1ccccc1)CC[C@H]2OC.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SPDOOIOKLSOEFI-NINZUIERSA-N. The full InChI is InChI=1S/C17H26N2O4S.C2HF3O2/c1-22-11-10-18-12-15-16(13-18)19(9-8-17(15)23-2)24(20,21)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3;(H,6,7)/t15-,16+,17+;/m0./s1.
What are the key properties of (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
(4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 468.49 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-1-(benzenesulfonyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).