(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H20FNO4 — CID 124692495

IUPAC(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)CCCOc2cccc(F)c2)C1
InChIInChI=1S/C16H20FNO4/c1-16(15(20)21)7-8-18(11-16)14(19)6-3-9-22-13-5-2-4-12(17)10-13/h2,4-5,10H,3,6-9,11H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyWHOSMXSTDINYPY-MRXNPFEDSA-N
MW309.34 g/mol
LogP2.31
Rot. Bonds6

About (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124692495) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124692495
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)CCCOc2cccc(F)c2)C1
InChIInChI=1S/C16H20FNO4/c1-16(15(20)21)7-8-18(11-16)14(19)6-3-9-22-13-5-2-4-12(17)10-13/h2,4-5,10H,3,6-9,11H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyWHOSMXSTDINYPY-MRXNPFEDSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-[4-(3-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119257990
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
1-[2-(3-fluorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146213
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
CID 55939281
(3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129369041
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124692495) is (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)CCCOc2cccc(F)c2)C1.
What is the InChIKey of (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WHOSMXSTDINYPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(15(20)21)7-8-18(11-16)14(19)6-3-9-22-13-5-2-4-12(17)10-13/h2,4-5,10H,3,6-9,11H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124692495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).