(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid

C14H17NO4S — CID 124513267

IUPAC(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-20-9-10-2-4-11(5-3-10)13(16)15-6-7-19-8-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyOETRXFGCPLIXPU-GFCCVEGCSA-N
MW295.36 g/mol
LogP1.48
Rot. Bonds4

About (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid

(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid (PubChem CID 124513267) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
PubChem CID124513267
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-20-9-10-2-4-11(5-3-10)13(16)15-6-7-19-8-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyOETRXFGCPLIXPU-GFCCVEGCSA-N
XLogP1.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
4-(5-methylsulfanylfuran-2-carbonyl)morpholine-3-carboxylic acid
CID 119215960
4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216021
4-(4-phenylmethoxybenzoyl)morpholine-3-carboxylic acid
CID 119215842
4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid
CID 119216119
4-[4-(ethylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216316
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
4-[4-(cyclopropylcarbamoyl)benzoyl]morpholine-3-carboxylic acid
CID 120521870
4-(4-cyclohexylbenzoyl)morpholine-3-carboxylic acid
CID 119216482
4-[4-(butan-2-ylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119215860
(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid
CID 125153602

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid (CID 124513267) is (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid is CSCc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is OETRXFGCPLIXPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-20-9-10-2-4-11(5-3-10)13(16)15-6-7-19-8-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid?
(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 124513267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).