5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid

C17H16FNO4 — CID 97306256

IUPAC5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)c1
InChIInChI=1S/C17H16FNO4/c18-13-4-1-3-11(7-13)8-14-5-2-6-19(14)16(20)15-9-12(10-23-15)17(21)22/h1,3-4,7,9-10,14H,2,5-6,8H2,(H,21,22)/t14-/m0/s1
InChIKeyBZTUVDKYZUGERN-AWEZNQCLSA-N
MW317.32 g/mol
LogP2.96
Rot. Bonds4

About 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid

5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid (PubChem CID 97306256) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid
PubChem CID97306256
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)c1
InChIInChI=1S/C17H16FNO4/c18-13-4-1-3-11(7-13)8-14-5-2-6-19(14)16(20)15-9-12(10-23-15)17(21)22/h1,3-4,7,9-10,14H,2,5-6,8H2,(H,21,22)/t14-/m0/s1
InChIKeyBZTUVDKYZUGERN-AWEZNQCLSA-N
XLogP2.96
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid (CID 97306256) is 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid is O=C(O)c1coc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)c1.
What is the InChIKey of 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid?
The InChIKey is BZTUVDKYZUGERN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16FNO4/c18-13-4-1-3-11(7-13)8-14-5-2-6-19(14)16(20)15-9-12(10-23-15)17(21)22/h1,3-4,7,9-10,14H,2,5-6,8H2,(H,21,22)/t14-/m0/s1.
What are the key properties of 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid?
5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]furan-3-carboxylic acid is sourced from PubChem (CID 97306256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).