(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid

C19H18FN3O6S2 — CID 174166780

IUPAC(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n3cc([C@@H]4CCN(C(=O)O)C[C@@H]4F)sc3n2)cc1
InChIInChI=1S/C19H18FN3O6S2/c1-11-2-4-12(5-3-11)31(27,28)29-16-8-17(24)23-10-15(30-18(23)21-16)13-6-7-22(19(25)26)9-14(13)20/h2-5,8,10,13-14H,6-7,9H2,1H3,(H,25,26)/t13-,14+/m1/s1
InChIKeyMFPXKAFYVHFUIP-KGLIPLIRSA-N
MW467.50 g/mol
LogP2.64
Rot. Bonds4

About (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid

(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid (PubChem CID 174166780) has the molecular formula C19H18FN3O6S2 and a molecular weight of 467.50 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
PubChem CID174166780
Molecular FormulaC19H18FN3O6S2
Molecular Weight467.50 g/mol
Exact Mass467.06
IUPAC Name(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n3cc([C@@H]4CCN(C(=O)O)C[C@@H]4F)sc3n2)cc1
InChIInChI=1S/C19H18FN3O6S2/c1-11-2-4-12(5-3-11)31(27,28)29-16-8-17(24)23-10-15(30-18(23)21-16)13-6-7-22(19(25)26)9-14(13)20/h2-5,8,10,13-14H,6-7,9H2,1H3,(H,25,26)/t13-,14+/m1/s1
InChIKeyMFPXKAFYVHFUIP-KGLIPLIRSA-N
XLogP2.64
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 175481819
tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
CID 170553860
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid
CID 87627456
4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid
CID 91589145
3-fluoro-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 90341897
(3R,4R)-4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid
CID 87627459
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
CID 134306947
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid (CID 174166780) is (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)Oc2cc(=O)n3cc([C@@H]4CCN(C(=O)O)C[C@@H]4F)sc3n2)cc1.
What is the InChIKey of (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is MFPXKAFYVHFUIP-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H18FN3O6S2/c1-11-2-4-12(5-3-11)31(27,28)29-16-8-17(24)23-10-15(30-18(23)21-16)13-6-7-22(19(25)26)9-14(13)20/h2-5,8,10,13-14H,6-7,9H2,1H3,(H,25,26)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid?
(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174166780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).