1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone

C19H26N2O4S — CID 138015686

IUPAC1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone
SMILESCC(=O)N1CC2(CCN(c3ccccc3S(C)(=O)=O)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C19H26N2O4S/c1-14(22)21-13-19(15-11-25-12-17(15)21)7-9-20(10-8-19)16-5-3-4-6-18(16)26(2,23)24/h3-6,15,17H,7-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyXVZRKGPXFUCGCD-DOTOQJQBSA-N
MW378.49 g/mol
LogP1.55
Rot. Bonds2

About 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone

1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone (PubChem CID 138015686) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone
PubChem CID138015686
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone
SMILESCC(=O)N1CC2(CCN(c3ccccc3S(C)(=O)=O)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C19H26N2O4S/c1-14(22)21-13-19(15-11-25-12-17(15)21)7-9-20(10-8-19)16-5-3-4-6-18(16)26(2,23)24/h3-6,15,17H,7-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyXVZRKGPXFUCGCD-DOTOQJQBSA-N
XLogP1.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone (CID 138015686) is 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone is CC(=O)N1CC2(CCN(c3ccccc3S(C)(=O)=O)CC2)[C@H]2COC[C@H]21.
What is the InChIKey of 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone?
The InChIKey is XVZRKGPXFUCGCD-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-14(22)21-13-19(15-11-25-12-17(15)21)7-9-20(10-8-19)16-5-3-4-6-18(16)26(2,23)24/h3-6,15,17H,7-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone?
1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone has a molecular weight of 378.49 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1'-(2-methylsulfonylphenyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone is sourced from PubChem (CID 138015686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).