(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate

C19H21NO6S — CID 55359198

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCC1C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C19H21NO6S/c1-27(23,24)20-7-3-6-16(20)19(22)25-11-14-10-18(21)26-17-9-13-5-2-4-12(13)8-15(14)17/h8-10,16H,2-7,11H2,1H3
InChIKeyNBWYPXXLCOVJPQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.75
Rot. Bonds4

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55359198) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID55359198
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCC1C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C19H21NO6S/c1-27(23,24)20-7-3-6-16(20)19(22)25-11-14-10-18(21)26-17-9-13-5-2-4-12(13)8-15(14)17/h8-10,16H,2-7,11H2,1H3
InChIKeyNBWYPXXLCOVJPQ-UHFFFAOYSA-N
XLogP1.75
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931573
(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 30196229
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 42902246
(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 42938923
methyl 1-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperidine-4-carboxylate
CID 2540473
(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926581
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305991
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
CID 55326624
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methyl-2-oxopyridine-4-carboxylate
CID 55994947

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate (CID 55359198) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate is CS(=O)(=O)N1CCCC1C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is NBWYPXXLCOVJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-27(23,24)20-7-3-6-16(20)19(22)25-11-14-10-18(21)26-17-9-13-5-2-4-12(13)8-15(14)17/h8-10,16H,2-7,11H2,1H3.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55359198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).