1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C17H23FN2O3 — CID 119908507

IUPAC1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)CN1CCCC1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3/c1-11(2)16(12-5-7-13(18)8-6-12)19-15(21)10-20-9-3-4-14(20)17(22)23/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyBCHQWRJMGDEYJE-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.19
Rot. Bonds6

About 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119908507) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119908507
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)CN1CCCC1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3/c1-11(2)16(12-5-7-13(18)8-6-12)19-15(21)10-20-9-3-4-14(20)17(22)23/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyBCHQWRJMGDEYJE-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119908507) is 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)CN1CCCC1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BCHQWRJMGDEYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-11(2)16(12-5-7-13(18)8-6-12)19-15(21)10-20-9-3-4-14(20)17(22)23/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 322.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119908507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).