1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid

C17H23FN2O4 — CID 170963361

IUPAC1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCC(C(=O)O)N1C(=O)CN(F)CCCOc1ccccc1
InChIInChI=1S/C17H23FN2O4/c1-13-8-9-15(17(22)23)20(13)16(21)12-19(18)10-5-11-24-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,22,23)
InChIKeyRBLKUVZQSNMNBE-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.11
Rot. Bonds8

About 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid

1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 170963361) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid
PubChem CID170963361
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCC(C(=O)O)N1C(=O)CN(F)CCCOc1ccccc1
InChIInChI=1S/C17H23FN2O4/c1-13-8-9-15(17(22)23)20(13)16(21)12-19(18)10-5-11-24-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,22,23)
InChIKeyRBLKUVZQSNMNBE-UHFFFAOYSA-N
XLogP2.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid (CID 170963361) is 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid is CC1CCC(C(=O)O)N1C(=O)CN(F)CCCOc1ccccc1.
What is the InChIKey of 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is RBLKUVZQSNMNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-13-8-9-15(17(22)23)20(13)16(21)12-19(18)10-5-11-24-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,22,23).
What are the key properties of 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid?
1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170963361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).