3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C13H14FNO4 — CID 71758280

IUPAC3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H14FNO4/c14-13(11(16)17)6-7-15(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
InChIKeyASWSLWVUHJVOIR-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.82
Rot. Bonds3

About 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 71758280) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID71758280
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H14FNO4/c14-13(11(16)17)6-7-15(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
InChIKeyASWSLWVUHJVOIR-UHFFFAOYSA-N
XLogP1.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 71758280) is 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is O=C(OCc1ccccc1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is ASWSLWVUHJVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c14-13(11(16)17)6-7-15(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17).
What are the key properties of 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71758280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).