methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate

C21H21NO6S — CID 56957051

IUPACmethyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate
SMILESCOC(=O)[C@H](c1ccc2c(c1)OCO2)[C@H]1C=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO6S/c1-14-5-8-16(9-6-14)29(24,25)22-11-3-4-17(22)20(21(23)26-2)15-7-10-18-19(12-15)28-13-27-18/h3-10,12,17,20H,11,13H2,1-2H3/t17-,20-/m1/s1
InChIKeyCWQZUVAHBALVFQ-YLJYHZDGSA-N
MW415.47 g/mol
LogP2.61
Rot. Bonds5

About methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate

methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate (PubChem CID 56957051) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate
PubChem CID56957051
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Namemethyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate
SMILESCOC(=O)[C@H](c1ccc2c(c1)OCO2)[C@H]1C=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO6S/c1-14-5-8-16(9-6-14)29(24,25)22-11-3-4-17(22)20(21(23)26-2)15-7-10-18-19(12-15)28-13-27-18/h3-10,12,17,20H,11,13H2,1-2H3/t17-,20-/m1/s1
InChIKeyCWQZUVAHBALVFQ-YLJYHZDGSA-N
XLogP2.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol
CID 134848959
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 41411500

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate?
The IUPAC name of methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate (CID 56957051) is methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate?
The canonical SMILES for methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate is COC(=O)[C@H](c1ccc2c(c1)OCO2)[C@H]1C=CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate?
The InChIKey is CWQZUVAHBALVFQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-14-5-8-16(9-6-14)29(24,25)22-11-3-4-17(22)20(21(23)26-2)15-7-10-18-19(12-15)28-13-27-18/h3-10,12,17,20H,11,13H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate?
methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate has a molecular weight of 415.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate is sourced from PubChem (CID 56957051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).