(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid

C15H18FNO5 — CID 125120396

IUPAC(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCOc2ccccc2F)CCO1
InChIInChI=1S/C15H18FNO5/c16-11-4-1-2-5-12(11)21-8-3-6-14(18)17-7-9-22-13(10-17)15(19)20/h1-2,4-5,13H,3,6-10H2,(H,19,20)/t13-/m0/s1
InChIKeyCMPUQPJQQKTOSR-ZDUSSCGKSA-N
MW311.31 g/mol
LogP1.30
Rot. Bonds6

About (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid

(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid (PubChem CID 125120396) has the molecular formula C15H18FNO5 and a molecular weight of 311.31 g/mol. Its IUPAC name is (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid
PubChem CID125120396
Molecular FormulaC15H18FNO5
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCOc2ccccc2F)CCO1
InChIInChI=1S/C15H18FNO5/c16-11-4-1-2-5-12(11)21-8-3-6-14(18)17-7-9-22-13(10-17)15(19)20/h1-2,4-5,13H,3,6-10H2,(H,19,20)/t13-/m0/s1
InChIKeyCMPUQPJQQKTOSR-ZDUSSCGKSA-N
XLogP1.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580
1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031287
(2R)-4-[2-(2,4-difluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129366670
(2R)-4-[2-(2,6-difluorophenyl)acetyl]morpholine-2-carboxylic acid
CID 124517322
4-(4-oxo-4-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119239623
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one
CID 55956319
4-[3-(2,4-dimethylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239122
1-[2-(4-fluorophenyl)morpholin-4-yl]-4-phenoxybutan-1-one
CID 110326763
4-(2-fluorophenoxy)-1-[3-[3-(morpholine-4-carbonyl)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one
CID 127248642
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
4-[3-(2-aminophenyl)propanoyl]morpholine-2-carboxylic acid
CID 107273042
(2R)-4-[2-(2-phenoxyethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125154179

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid (CID 125120396) is (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCCOc2ccccc2F)CCO1.
What is the InChIKey of (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid?
The InChIKey is CMPUQPJQQKTOSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18FNO5/c16-11-4-1-2-5-12(11)21-8-3-6-14(18)17-7-9-22-13(10-17)15(19)20/h1-2,4-5,13H,3,6-10H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid?
(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid has a molecular weight of 311.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125120396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).