1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C14H16FNO4 — CID 63146320

IUPAC1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)COc2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNO4/c1-14(13(18)19)6-7-16(9-14)12(17)8-20-11-4-2-10(15)3-5-11/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyNQWRDQLPSPXSDF-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.53
Rot. Bonds4

About 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146320) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146320
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)COc2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNO4/c1-14(13(18)19)6-7-16(9-14)12(17)8-20-11-4-2-10(15)3-5-11/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyNQWRDQLPSPXSDF-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117
(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124697935
3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119256206
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
(3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 100650072
(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692495
3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529097
1-[2-(2-chloro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146259
1-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119727742
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63146320) is 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)COc2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NQWRDQLPSPXSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-14(13(18)19)6-7-16(9-14)12(17)8-20-11-4-2-10(15)3-5-11/h2-5H,6-9H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).