1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C16H21FN2O3 — CID 119903870

IUPAC1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C16H21FN2O3/c1-11(12-3-5-14(17)6-4-12)18(2)15(20)10-19-8-7-13(9-19)16(21)22/h3-6,11,13H,7-10H2,1-2H3,(H,21,22)
InChIKeyXVTYBPKCUXAOMZ-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.75
Rot. Bonds5

About 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119903870) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID119903870
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C16H21FN2O3/c1-11(12-3-5-14(17)6-4-12)18(2)15(20)10-19-8-7-13(9-19)16(21)22/h3-6,11,13H,7-10H2,1-2H3,(H,21,22)
InChIKeyXVTYBPKCUXAOMZ-UHFFFAOYSA-N
XLogP1.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903869
1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119906682
(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689630
(2S)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689638
1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903905
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 134041775
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-N-methylacetamide
CID 95268917
(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953949
2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 62839206
1-[2-[methyl-[(1S)-1-pyridin-4-ylethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 97117053
(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 125147582
N-butan-2-yl-2-[4-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 134019653

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 119903870) is 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CC(c1ccc(F)cc1)N(C)C(=O)CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XVTYBPKCUXAOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11(12-3-5-14(17)6-4-12)18(2)15(20)10-19-8-7-13(9-19)16(21)22/h3-6,11,13H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119903870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).