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

C17H23FN2O3 — CID 16643860

IUPAC1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN(CC)CC(c1ccc(F)cc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C17H23FN2O3/c1-3-19(4-2)11-15(12-5-7-14(18)8-6-12)20-10-13(17(22)23)9-16(20)21/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,22,23)
InChIKeyIPDDGSSYWUPCJD-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.14
Rot. Bonds7

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

1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 16643860) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID16643860
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN(CC)CC(c1ccc(F)cc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C17H23FN2O3/c1-3-19(4-2)11-15(12-5-7-14(18)8-6-12)20-10-13(17(22)23)9-16(20)21/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,22,23)
InChIKeyIPDDGSSYWUPCJD-UHFFFAOYSA-N
XLogP2.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16643863
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
N-[1-(4-fluorophenyl)ethyl]-N-methyl-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 112826714
1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82123538
(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124681537
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid
CID 4777950
5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid
CID 54962875
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
1-(2-methylpentan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 61469101
1-(1-carboxybutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 16643860) is 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is CCN(CC)CC(c1ccc(F)cc1)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IPDDGSSYWUPCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-3-19(4-2)11-15(12-5-7-14(18)8-6-12)20-10-13(17(22)23)9-16(20)21/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 322.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-1-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16643860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).