(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

C13H15NO4S — CID 95002119

IUPAC(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCOc1ccc(C[C@@H]2SC[C@@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C13H15NO4S/c1-18-9-4-2-8(3-5-9)6-11-12(15)14-10(7-19-11)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11-/m0/s1
InChIKeyBBPHHHKNGHSEMG-QWRGUYRKSA-N
MW281.33 g/mol
LogP0.92
Rot. Bonds4

About (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 95002119) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID95002119
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCOc1ccc(C[C@@H]2SC[C@@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C13H15NO4S/c1-18-9-4-2-8(3-5-9)6-11-12(15)14-10(7-19-11)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11-/m0/s1
InChIKeyBBPHHHKNGHSEMG-QWRGUYRKSA-N
XLogP0.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002015
(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002024
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 41002234
6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276035
(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101880
6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276026
2-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazinane-4-carboxylic acid
CID 80500707
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
N-(3-ethoxypropyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24672365
6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 3158850
(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933187
(3R,6R)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933184

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (CID 95002119) is (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is COc1ccc(C[C@@H]2SC[C@@H](C(=O)O)NC2=O)cc1.
What is the InChIKey of (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is BBPHHHKNGHSEMG-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-18-9-4-2-8(3-5-9)6-11-12(15)14-10(7-19-11)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 95002119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).