ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate

C19H24FNO4 — CID 126653389

IUPACethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1C[C@@H](c2cc3c(cc2F)OCC3)[C@H](C)C1=O
InChIInChI=1S/C19H24FNO4/c1-5-24-18(23)19(3,4)21-10-14(11(2)17(21)22)13-8-12-6-7-25-16(12)9-15(13)20/h8-9,11,14H,5-7,10H2,1-4H3/t11-,14+/m0/s1
InChIKeyWBGPEOZFNVBNQJ-SMDDNHRTSA-N
MW349.40 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate

ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate (PubChem CID 126653389) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate
PubChem CID126653389
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Nameethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1C[C@@H](c2cc3c(cc2F)OCC3)[C@H](C)C1=O
InChIInChI=1S/C19H24FNO4/c1-5-24-18(23)19(3,4)21-10-14(11(2)17(21)22)13-8-12-6-7-25-16(12)9-15(13)20/h8-9,11,14H,5-7,10H2,1-4H3/t11-,14+/m0/s1
InChIKeyWBGPEOZFNVBNQJ-SMDDNHRTSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate (CID 126653389) is ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)N1C[C@@H](c2cc3c(cc2F)OCC3)[C@H](C)C1=O.
What is the InChIKey of ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate?
The InChIKey is WBGPEOZFNVBNQJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-5-24-18(23)19(3,4)21-10-14(11(2)17(21)22)13-8-12-6-7-25-16(12)9-15(13)20/h8-9,11,14H,5-7,10H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate?
ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate has a molecular weight of 349.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-oxopyrrolidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 126653389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).