1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

C17H23NO5S — CID 108783858

IUPAC1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCCCCS(=O)(=O)N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1
InChIInChI=1S/C17H23NO5S/c1-3-4-9-24(20,21)18-8-7-17(12-18)11-15(19)14-10-13(22-2)5-6-16(14)23-17/h5-6,10H,3-4,7-9,11-12H2,1-2H3
InChIKeyOOHJTRKVOJTQPL-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.23
Rot. Bonds5

About 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 108783858) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID108783858
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCCCCS(=O)(=O)N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1
InChIInChI=1S/C17H23NO5S/c1-3-4-9-24(20,21)18-8-7-17(12-18)11-15(19)14-10-13(22-2)5-6-16(14)23-17/h5-6,10H,3-4,7-9,11-12H2,1-2H3
InChIKeyOOHJTRKVOJTQPL-UHFFFAOYSA-N
XLogP2.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-ethylsulfonyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759723
1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760013
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
6-methoxy-1'-propan-2-ylspiro[3H-chromene-2,3'-piperidine]-4-one
CID 67986565
1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746453
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631
1'-[(2E,4E)-hexa-2,4-dienoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746393
6-methoxyspiro[3H-chromene-2,3'-azetidine]-4-one
CID 121207107
6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759436
6-methoxy-1'-[2-(3-methylphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746498
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735

Frequently Asked Questions

What is the IUPAC name of 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 108783858) is 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is CCCCS(=O)(=O)N1CCC2(CC(=O)c3cc(OC)ccc3O2)C1.
What is the InChIKey of 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is OOHJTRKVOJTQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-3-4-9-24(20,21)18-8-7-17(12-18)11-15(19)14-10-13(22-2)5-6-16(14)23-17/h5-6,10H,3-4,7-9,11-12H2,1-2H3.
What are the key properties of 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 353.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 108783858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).