methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C21H21NO5 — CID 138725405

IUPACmethyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2ccccc2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21NO5/c1-25-21(24)16-12-19(23)22(13-14-5-3-2-4-6-14)20(16)15-7-8-17-18(11-15)27-10-9-26-17/h2-8,11,16,20H,9-10,12-13H2,1H3/t16?,20-/m1/s1
InChIKeyFSHFQCOQUNCADQ-OTOKDRCRSA-N
MW367.40 g/mol
LogP2.72
Rot. Bonds4

About methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 138725405) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID138725405
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2ccccc2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21NO5/c1-25-21(24)16-12-19(23)22(13-14-5-3-2-4-6-14)20(16)15-7-8-17-18(11-15)27-10-9-26-17/h2-8,11,16,20H,9-10,12-13H2,1H3/t16?,20-/m1/s1
InChIKeyFSHFQCOQUNCADQ-OTOKDRCRSA-N
XLogP2.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 11268574
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10673644
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 11027946
Ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-4-carboxylate
CID 2373135
3-[(Diphenylacetyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 3381820
3-(3-Cyclopentyloxy-4-methoxyphenyl)-3-phthalimidopropanoic acid
CID 9801613
Methyl 3-phthalimido-3-(3-ethoxy-4-methoxyphenyl)propionate
CID 9821373
3-ethyl 1-methyl 4-(3-cyclopentyloxy-4-methoxyphenyl)-(3S,4R)-tetrahydro-1H-1,3-pyrroledicarboxylate
CID 11794796
dimethyl4-(3-cyclopentyloxy-4-methoxyphenyl)-(3S,4R)-tetrahydro-1H-1,3-pyrroledicarboxylate
CID 15192730
4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71586201
3-(2,3-Dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 72549346
3-(4-Chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid
CID 90014508

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 138725405) is methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(Cc2ccccc2)[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FSHFQCOQUNCADQ-OTOKDRCRSA-N. The full InChI is InChI=1S/C21H21NO5/c1-25-21(24)16-12-19(23)22(13-14-5-3-2-4-6-14)20(16)15-7-8-17-18(11-15)27-10-9-26-17/h2-8,11,16,20H,9-10,12-13H2,1H3/t16?,20-/m1/s1.
What are the key properties of methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 138725405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).