methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate

C10H13NO5 — CID 170110562

IUPACmethyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate
SMILESCOC(=O)N1C(C(C)=O)C(=O)[C@H]2COC[C@H]21
InChIInChI=1S/C10H13NO5/c1-5(12)8-9(13)6-3-16-4-7(6)11(8)10(14)15-2/h6-8H,3-4H2,1-2H3/t6-,7+,8?/m0/s1
InChIKeyKUHCCNIVUBRPTF-KJFJCRTCSA-N
MW227.22 g/mol
LogP-0.39
Rot. Bonds1

About methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate

methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate (PubChem CID 170110562) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate
PubChem CID170110562
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namemethyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate
SMILESCOC(=O)N1C(C(C)=O)C(=O)[C@H]2COC[C@H]21
InChIInChI=1S/C10H13NO5/c1-5(12)8-9(13)6-3-16-4-7(6)11(8)10(14)15-2/h6-8H,3-4H2,1-2H3/t6-,7+,8?/m0/s1
InChIKeyKUHCCNIVUBRPTF-KJFJCRTCSA-N
XLogP-0.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate (CID 170110562) is methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate is COC(=O)N1C(C(C)=O)C(=O)[C@H]2COC[C@H]21.
What is the InChIKey of methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate?
The InChIKey is KUHCCNIVUBRPTF-KJFJCRTCSA-N. The full InChI is InChI=1S/C10H13NO5/c1-5(12)8-9(13)6-3-16-4-7(6)11(8)10(14)15-2/h6-8H,3-4H2,1-2H3/t6-,7+,8?/m0/s1.
What are the key properties of methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate?
methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate has a molecular weight of 227.22 g/mol, XLogP of -0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-2-acetyl-3-oxo-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 170110562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).