(4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C16H23FN2O3S — CID 97477089

IUPAC(4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1cccc(F)c1)CC[C@H]2OC
InChIInChI=1S/C16H23FN2O3S/c1-3-18-10-14-15(11-18)19(8-7-16(14)22-2)23(20,21)13-6-4-5-12(17)9-13/h4-6,9,14-16H,3,7-8,10-11H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyBQKVRDIQERJHLS-ARFHVFGLSA-N
MW342.44 g/mol
LogP1.56
Rot. Bonds4

About (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97477089) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97477089
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1cccc(F)c1)CC[C@H]2OC
InChIInChI=1S/C16H23FN2O3S/c1-3-18-10-14-15(11-18)19(8-7-16(14)22-2)23(20,21)13-6-4-5-12(17)9-13/h4-6,9,14-16H,3,7-8,10-11H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyBQKVRDIQERJHLS-ARFHVFGLSA-N
XLogP1.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97477089) is (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1cccc(F)c1)CC[C@H]2OC.
What is the InChIKey of (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is BQKVRDIQERJHLS-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-3-18-10-14-15(11-18)19(8-7-16(14)22-2)23(20,21)13-6-4-5-12(17)9-13/h4-6,9,14-16H,3,7-8,10-11H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 342.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97477089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).