(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C18H20FNO3 — CID 70774304

IUPAC(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)o1
InChIInChI=1S/C18H20FNO3/c1-2-14-6-7-15(23-14)9-20-10-16(17(11-20)18(21)22)12-4-3-5-13(19)8-12/h3-8,16-17H,2,9-11H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyVEGOXKIKKWYMQA-DLBZAZTESA-N
MW317.36 g/mol
LogP3.28
Rot. Bonds5

About (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70774304) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70774304
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)o1
InChIInChI=1S/C18H20FNO3/c1-2-14-6-7-15(23-14)9-20-10-16(17(11-20)18(21)22)12-4-3-5-13(19)8-12/h3-8,16-17H,2,9-11H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyVEGOXKIKKWYMQA-DLBZAZTESA-N
XLogP3.28
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70774304) is (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is CCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)o1.
What is the InChIKey of (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VEGOXKIKKWYMQA-DLBZAZTESA-N. The full InChI is InChI=1S/C18H20FNO3/c1-2-14-6-7-15(23-14)9-20-10-16(17(11-20)18(21)22)12-4-3-5-13(19)8-12/h3-8,16-17H,2,9-11H2,1H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70774304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).