methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate

C21H28N2O11 — CID 91539855

IUPACmethyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate
SMILESCC[C@@]1(C(=O)OC)NC(=O)[C@@H]2CC(=O)O[C@@]21C.COC(=O)[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C11H15NO5.C10H13NO6/c1-4-11(9(15)16-3)10(2)6(8(14)12-11)5-7(13)17-10;1-9-5(3-6(13)17-9)7(14)11-10(9,4-12)8(15)16-2/h6H,4-5H2,1-3H3,(H,12,14);5,12H,3-4H2,1-2H3,(H,11,14)/t6-,10-,11-;5-,9-,10-/m00/s1
InChIKeyJWEUGJQGCDIZPN-ZAVGZGPFSA-N
MW484.46 g/mol
LogP-1.90
Rot. Bonds4

About methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate

methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate (PubChem CID 91539855) has the molecular formula C21H28N2O11 and a molecular weight of 484.46 g/mol. Its IUPAC name is methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate
PubChem CID91539855
Molecular FormulaC21H28N2O11
Molecular Weight484.46 g/mol
Exact Mass484.17
IUPAC Namemethyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate
SMILESCC[C@@]1(C(=O)OC)NC(=O)[C@@H]2CC(=O)O[C@@]21C.COC(=O)[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C11H15NO5.C10H13NO6/c1-4-11(9(15)16-3)10(2)6(8(14)12-11)5-7(13)17-10;1-9-5(3-6(13)17-9)7(14)11-10(9,4-12)8(15)16-2/h6H,4-5H2,1-3H3,(H,12,14);5,12H,3-4H2,1-2H3,(H,11,14)/t6-,10-,11-;5-,9-,10-/m00/s1
InChIKeyJWEUGJQGCDIZPN-ZAVGZGPFSA-N
XLogP-1.90
TPSA183.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate with MolForge

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Related Compounds

methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate
CID 102595199
methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 45258412
methyl 4-ethyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 134599672
methyl 2,3-dimethyloxolane-3-carboxylate
CID 130674269
[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2-methylbutanoate
CID 20721989
methyl (2R,3R,4R)-5-(hydroxymethyl)-2,3,4-trimethyl-6-oxooxane-2-carboxylate
CID 10751921
methyl (2R)-2-ethyl-4-oxo-3-trimethylsilyloxetane-2-carboxylate
CID 134894264
(4R,5S)-5-ethyl-4-methoxy-5-(methoxymethyl)oxolan-2-one
CID 101002966
trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 57027626
2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid
CID 154132835
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate (CID 91539855) is methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate is CC[C@@]1(C(=O)OC)NC(=O)[C@@H]2CC(=O)O[C@@]21C.COC(=O)[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C.
What is the InChIKey of methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate?
The InChIKey is JWEUGJQGCDIZPN-ZAVGZGPFSA-N. The full InChI is InChI=1S/C11H15NO5.C10H13NO6/c1-4-11(9(15)16-3)10(2)6(8(14)12-11)5-7(13)17-10;1-9-5(3-6(13)17-9)7(14)11-10(9,4-12)8(15)16-2/h6H,4-5H2,1-3H3,(H,12,14);5,12H,3-4H2,1-2H3,(H,11,14)/t6-,10-,11-;5-,9-,10-/m00/s1.
What are the key properties of methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate?
methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate has a molecular weight of 484.46 g/mol, XLogP of -1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 91539855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).