1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C17H15NO6 — CID 8766181

IUPAC1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C17H15NO6/c19-16-6-11(8-18(16)9-13-2-1-5-21-13)17(20)24-12-3-4-14-15(7-12)23-10-22-14/h1-5,7,11H,6,8-10H2/t11-/m0/s1
InChIKeyDCRVLSYLBKLROJ-NSHDSACASA-N
MW329.31 g/mol
LogP1.96
Rot. Bonds4

About 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8766181) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8766181
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C17H15NO6/c19-16-6-11(8-18(16)9-13-2-1-5-21-13)17(20)24-12-3-4-14-15(7-12)23-10-22-14/h1-5,7,11H,6,8-10H2/t11-/m0/s1
InChIKeyDCRVLSYLBKLROJ-NSHDSACASA-N
XLogP1.96
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8765226
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873925
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
(3,4-dichlorophenyl)methyl (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7577913
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 1095972
1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7741524
1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7913336
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578870
cyclohex-3-en-1-ylmethyl 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 78780948
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 47004312

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 8766181) is 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is O=C(Oc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DCRVLSYLBKLROJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H15NO6/c19-16-6-11(8-18(16)9-13-2-1-5-21-13)17(20)24-12-3-4-14-15(7-12)23-10-22-14/h1-5,7,11H,6,8-10H2/t11-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8766181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).