(4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid

C14H17NO6S — CID 101220475

IUPAC(4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@H](C(C)C)[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO6S/c1-8(2)12-11(13(16)17)15(14(18)21-12)22(19,20)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyYPPPEAIMAUJKDS-NWDGAFQWSA-N
MW327.36 g/mol
LogP1.61
Rot. Bonds4

About (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 101220475) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
PubChem CID101220475
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name(4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@H](C(C)C)[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO6S/c1-8(2)12-11(13(16)17)15(14(18)21-12)22(19,20)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyYPPPEAIMAUJKDS-NWDGAFQWSA-N
XLogP1.61
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099
N-Tosyl-4-hydroxy-l-proline methyl ester
CID 22295092
methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384080
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
4-(Acetyloxy)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 16269875
ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384081
1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384083
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(tosyloxy)pyrrolidine-2-carboxylic acid
CID 13457880
N-tosyl-(s)-proline monohydrate
CID 69463844
Methyl 2-[5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-4-yl]acetate
CID 101703622

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid (CID 101220475) is (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2C(=O)O[C@H](C(C)C)[C@H]2C(=O)O)cc1.
What is the InChIKey of (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is YPPPEAIMAUJKDS-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-8(2)12-11(13(16)17)15(14(18)21-12)22(19,20)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 101220475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).