1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

C14H16FNO4 — CID 24689888

IUPAC1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C14H16FNO4/c1-20-11-7-12(14(18)19)16(8-11)13(17)6-9-3-2-4-10(15)5-9/h2-5,11-12H,6-8H2,1H3,(H,18,19)
InChIKeyZZXVDSIMVGJESY-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.07
Rot. Bonds4

About 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 24689888) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID24689888
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C14H16FNO4/c1-20-11-7-12(14(18)19)16(8-11)13(17)6-9-3-2-4-10(15)5-9/h2-5,11-12H,6-8H2,1H3,(H,18,19)
InChIKeyZZXVDSIMVGJESY-UHFFFAOYSA-N
XLogP1.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 24689888) is 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Cc2cccc(F)c2)C1.
What is the InChIKey of 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is ZZXVDSIMVGJESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-20-11-7-12(14(18)19)16(8-11)13(17)6-9-3-2-4-10(15)5-9/h2-5,11-12H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24689888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).