tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate

C48H76N4O16 — CID 163486378

IUPACtert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C(=O)N[C@@H]2COC[C@H]12.CC(C)(C)OC(=O)C[C@@H]1C(=O)N[C@H]2COC[C@H]21.CC(C)(C)OC(=O)C[C@H]1C(=O)N[C@@H]2COC[C@@H]21.CC(C)(C)OC(=O)C[C@H]1C(=O)N[C@H]2COC[C@H]21
InChIInChI=1S/4C12H19NO4/c4*1-12(2,3)17-10(14)4-7-8-5-16-6-9(8)13-11(7)15/h4*7-9H,4-6H2,1-3H3,(H,13,15)/t2*7-,8+,9+;2*7-,8-,9-/m1010/s1
InChIKeyCIXAHHBEIZNNGD-PHKOQZSSSA-N
MW965.15 g/mol
LogP1.92
Rot. Bonds8

About tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate

tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate (PubChem CID 163486378) has the molecular formula C48H76N4O16 and a molecular weight of 965.15 g/mol. Its IUPAC name is tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate
PubChem CID163486378
Molecular FormulaC48H76N4O16
Molecular Weight965.15 g/mol
Exact Mass964.53
IUPAC Nametert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C(=O)N[C@@H]2COC[C@H]12.CC(C)(C)OC(=O)C[C@@H]1C(=O)N[C@H]2COC[C@H]21.CC(C)(C)OC(=O)C[C@H]1C(=O)N[C@@H]2COC[C@@H]21.CC(C)(C)OC(=O)C[C@H]1C(=O)N[C@H]2COC[C@H]21
InChIInChI=1S/4C12H19NO4/c4*1-12(2,3)17-10(14)4-7-8-5-16-6-9(8)13-11(7)15/h4*7-9H,4-6H2,1-3H3,(H,13,15)/t2*7-,8+,9+;2*7-,8-,9-/m1010/s1
InChIKeyCIXAHHBEIZNNGD-PHKOQZSSSA-N
XLogP1.92
TPSA258.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.15
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate with MolForge

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Related Compounds

(3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[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 159699803
dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 11967334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate (CID 163486378) is tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C(=O)N[C@@H]2COC[C@H]12.CC(C)(C)OC(=O)C[C@@H]1C(=O)N[C@H]2COC[C@H]21.CC(C)(C)OC(=O)C[C@H]1C(=O)N[C@@H]2COC[C@@H]21.CC(C)(C)OC(=O)C[C@H]1C(=O)N[C@H]2COC[C@H]21.
What is the InChIKey of tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate?
The InChIKey is CIXAHHBEIZNNGD-PHKOQZSSSA-N. The full InChI is InChI=1S/4C12H19NO4/c4*1-12(2,3)17-10(14)4-7-8-5-16-6-9(8)13-11(7)15/h4*7-9H,4-6H2,1-3H3,(H,13,15)/t2*7-,8+,9+;2*7-,8-,9-/m1010/s1.
What are the key properties of tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate?
tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate has a molecular weight of 965.15 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate is sourced from PubChem (CID 163486378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).