1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C19H25FN2O3 — CID 16643863

IUPAC1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1CCN(CC(c2ccc(F)cc2)N2CC(C(=O)O)CC2=O)CC1
InChIInChI=1S/C19H25FN2O3/c1-13-6-8-21(9-7-13)12-17(14-2-4-16(20)5-3-14)22-11-15(19(24)25)10-18(22)23/h2-5,13,15,17H,6-12H2,1H3,(H,24,25)
InChIKeyHEYQUNQPYNGXCC-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.53
Rot. Bonds5

About 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 16643863) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID16643863
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1CCN(CC(c2ccc(F)cc2)N2CC(C(=O)O)CC2=O)CC1
InChIInChI=1S/C19H25FN2O3/c1-13-6-8-21(9-7-13)12-17(14-2-4-16(20)5-3-14)22-11-15(19(24)25)10-18(22)23/h2-5,13,15,17H,6-12H2,1H3,(H,24,25)
InChIKeyHEYQUNQPYNGXCC-UHFFFAOYSA-N
XLogP2.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 16643863) is 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is CC1CCN(CC(c2ccc(F)cc2)N2CC(C(=O)O)CC2=O)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HEYQUNQPYNGXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-13-6-8-21(9-7-13)12-17(14-2-4-16(20)5-3-14)22-11-15(19(24)25)10-18(22)23/h2-5,13,15,17H,6-12H2,1H3,(H,24,25).
What are the key properties of 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16643863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).