[(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate

C17H19NO5 — CID 10425947

IUPAC[(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
SMILESC=CCON1C[C@@H]2OC(=O)C[C@@H]2[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C17H19NO5/c1-2-8-22-18-10-15-13(9-16(19)23-15)14(18)11-21-17(20)12-6-4-3-5-7-12/h2-7,13-15H,1,8-11H2/t13-,14-,15+/m1/s1
InChIKeyGMKXKGCGEUNJOE-KFWWJZLASA-N
MW317.34 g/mol
LogP1.58
Rot. Bonds6

About [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate

[(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate (PubChem CID 10425947) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
PubChem CID10425947
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
SMILESC=CCON1C[C@@H]2OC(=O)C[C@@H]2[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C17H19NO5/c1-2-8-22-18-10-15-13(9-16(19)23-15)14(18)11-21-17(20)12-6-4-3-5-7-12/h2-7,13-15H,1,8-11H2/t13-,14-,15+/m1/s1
InChIKeyGMKXKGCGEUNJOE-KFWWJZLASA-N
XLogP1.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The IUPAC name of [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate (CID 10425947) is [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The canonical SMILES for [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate is C=CCON1C[C@@H]2OC(=O)C[C@@H]2[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The InChIKey is GMKXKGCGEUNJOE-KFWWJZLASA-N. The full InChI is InChI=1S/C17H19NO5/c1-2-8-22-18-10-15-13(9-16(19)23-15)14(18)11-21-17(20)12-6-4-3-5-7-12/h2-7,13-15H,1,8-11H2/t13-,14-,15+/m1/s1.
What are the key properties of [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
[(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate has a molecular weight of 317.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate is sourced from PubChem (CID 10425947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).