[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone

C16H17ClN2O2S — CID 128895322

IUPAC[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone
SMILESCc1nsc(C)c1C(=O)N1CC[C@@H](O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-9-14(10(2)22-18-9)16(21)19-8-7-13(20)15(19)11-3-5-12(17)6-4-11/h3-6,13,15,20H,7-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyYTENEISMZWIEDS-UKRRQHHQSA-N
MW336.84 g/mol
LogP3.36
Rot. Bonds2

About [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone

[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone (PubChem CID 128895322) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone
PubChem CID128895322
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone
SMILESCc1nsc(C)c1C(=O)N1CC[C@@H](O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-9-14(10(2)22-18-9)16(21)19-8-7-13(20)15(19)11-3-5-12(17)6-4-11/h3-6,13,15,20H,7-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyYTENEISMZWIEDS-UKRRQHHQSA-N
XLogP3.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-(4-chlorophenyl)-N-(3,3-dimethylcyclobutyl)-3-hydroxypyrrolidine-1-carboxamide
CID 136583872
1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 154848741
1-[2-(4-chlorophenyl)azetidin-1-yl]ethanone
CID 126758652
N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166405811
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053347
5-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-5H-indolizin-8-one
CID 128895306
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298
[2-(4-chlorophenyl)-1,3-thiazolidin-3-yl]-(5-methylpyrazin-2-yl)methanone
CID 122329605
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid
CID 141055273
[2-(4-chlorophenyl)azetidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 126812922
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone?
The IUPAC name of [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone (CID 128895322) is [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone.
What is the SMILES notation for [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone?
The canonical SMILES for [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone is Cc1nsc(C)c1C(=O)N1CC[C@@H](O)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone?
The InChIKey is YTENEISMZWIEDS-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-9-14(10(2)22-18-9)16(21)19-8-7-13(20)15(19)11-3-5-12(17)6-4-11/h3-6,13,15,20H,7-8H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone?
[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone has a molecular weight of 336.84 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone is sourced from PubChem (CID 128895322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).