(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid

C13H13F2NO4 — CID 124517346

IUPAC(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO4/c14-9-2-1-8(5-10(9)15)6-12(17)16-3-4-20-7-11(16)13(18)19/h1-2,5,11H,3-4,6-7H2,(H,18,19)/t11-/m0/s1
InChIKeyOALVEUCZABFCOV-NSHDSACASA-N
MW285.25 g/mol
LogP0.82
Rot. Bonds3

About (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid

(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid (PubChem CID 124517346) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid
PubChem CID124517346
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO4/c14-9-2-1-8(5-10(9)15)6-12(17)16-3-4-20-7-11(16)13(18)19/h1-2,5,11H,3-4,6-7H2,(H,18,19)/t11-/m0/s1
InChIKeyOALVEUCZABFCOV-NSHDSACASA-N
XLogP0.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]morpholine-3-carboxylic acid
CID 125151737
4-[3-(2,5-difluorophenyl)propanoyl]morpholine-3-carboxylic acid
CID 119215938
(3S)-4-[2-(4-pyrazol-1-ylphenyl)acetyl]morpholine-3-carboxylic acid
CID 125133070
(3R)-4-[2-(4-pyrazol-1-ylphenyl)acetyl]morpholine-3-carboxylic acid
CID 125133071
(3R)-4-[2-(5-chloro-2-methoxyphenyl)acetyl]morpholine-3-carboxylic acid
CID 124513245
4-[2-(2,6-dimethylphenyl)acetyl]morpholine-3-carboxylic acid
CID 120686802
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
4-(2-naphthalen-1-ylacetyl)morpholine-3-carboxylic acid
CID 119216821
(3R)-4-[2-(4-chlorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513443
4-[4-(3,4-difluorophenoxy)benzoyl]morpholine-3-carboxylic acid
CID 119215971
(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407880
(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid (CID 124517346) is (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid?
The InChIKey is OALVEUCZABFCOV-NSHDSACASA-N. The full InChI is InChI=1S/C13H13F2NO4/c14-9-2-1-8(5-10(9)15)6-12(17)16-3-4-20-7-11(16)13(18)19/h1-2,5,11H,3-4,6-7H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid?
(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 124517346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).