[(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate

C17H19NO4 — CID 70696008

IUPAC[(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate
SMILESC=CC[C@H]1C(=O)OC2CCN(OC(=O)Cc3ccccc3)[C@@H]21
InChIInChI=1S/C17H19NO4/c1-2-6-13-16-14(21-17(13)20)9-10-18(16)22-15(19)11-12-7-4-3-5-8-12/h2-5,7-8,13-14,16H,1,6,9-11H2/t13-,14?,16-/m1/s1
InChIKeyUADOQDIJISPEEU-XRZAVGITSA-N
MW301.34 g/mol
LogP1.88
Rot. Bonds5

About [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate

[(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate (PubChem CID 70696008) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate
PubChem CID70696008
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate
SMILESC=CC[C@H]1C(=O)OC2CCN(OC(=O)Cc3ccccc3)[C@@H]21
InChIInChI=1S/C17H19NO4/c1-2-6-13-16-14(21-17(13)20)9-10-18(16)22-15(19)11-12-7-4-3-5-8-12/h2-5,7-8,13-14,16H,1,6,9-11H2/t13-,14?,16-/m1/s1
InChIKeyUADOQDIJISPEEU-XRZAVGITSA-N
XLogP1.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate?
The IUPAC name of [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate (CID 70696008) is [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate.
What is the SMILES notation for [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate?
The canonical SMILES for [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate is C=CC[C@H]1C(=O)OC2CCN(OC(=O)Cc3ccccc3)[C@@H]21.
What is the InChIKey of [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate?
The InChIKey is UADOQDIJISPEEU-XRZAVGITSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-6-13-16-14(21-17(13)20)9-10-18(16)22-15(19)11-12-7-4-3-5-8-12/h2-5,7-8,13-14,16H,1,6,9-11H2/t13-,14?,16-/m1/s1.
What are the key properties of [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate?
[(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate has a molecular weight of 301.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate is sourced from PubChem (CID 70696008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).