methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate

C14H13NO5 — CID 102360712

IUPACmethyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@]12NC(=O)C[C@H]1[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C14H13NO5/c1-19-12(17)14-9(7-10(16)15-14)11(20-13(14)18)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,15,16)/t9-,11-,14+/m0/s1
InChIKeyYRTPYNWYFWVGDO-NURSFMCSSA-N
MW275.26 g/mol
LogP0.33
Rot. Bonds2

About methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate

methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate (PubChem CID 102360712) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
PubChem CID102360712
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@]12NC(=O)C[C@H]1[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C14H13NO5/c1-19-12(17)14-9(7-10(16)15-14)11(20-13(14)18)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,15,16)/t9-,11-,14+/m0/s1
InChIKeyYRTPYNWYFWVGDO-NURSFMCSSA-N
XLogP0.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
methyl (2R,3R,4S)-2-(acetyloxymethyl)-3-hydroxy-4-methyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 101573519
methyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 134941580
Benzyl 3,4-dihydroxy-4-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 139214875
methyl (3S,3aS,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 164686756
benzyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 58610455
tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 58773475
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 58773491
tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 58773525
benzyl (2R,4R)-3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 59110771

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate (CID 102360712) is methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate is COC(=O)[C@]12NC(=O)C[C@H]1[C@H](c1ccccc1)OC2=O.
What is the InChIKey of methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is YRTPYNWYFWVGDO-NURSFMCSSA-N. The full InChI is InChI=1S/C14H13NO5/c1-19-12(17)14-9(7-10(16)15-14)11(20-13(14)18)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,15,16)/t9-,11-,14+/m0/s1.
What are the key properties of methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate?
methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 102360712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).