(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one

C18H22N2O2S — CID 158073307

IUPAC(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one
SMILESCc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2)cc1
InChIInChI=1S/C18H22N2O2S/c1-11(7-17(22)16-8-15(21)9-19-16)13-3-5-14(6-4-13)18-12(2)20-10-23-18/h3-6,10-11,15-16,19,21H,7-9H2,1-2H3/t11-,15-,16+/m1/s1
InChIKeyFMBNBRWMQDRJTC-LYRGGWFBSA-N
MW330.45 g/mol
LogP2.90
Rot. Bonds5

About (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one

(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one (PubChem CID 158073307) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one
PubChem CID158073307
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one
SMILESCc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2)cc1
InChIInChI=1S/C18H22N2O2S/c1-11(7-17(22)16-8-15(21)9-19-16)13-3-5-14(6-4-13)18-12(2)20-10-23-18/h3-6,10-11,15-16,19,21H,7-9H2,1-2H3/t11-,15-,16+/m1/s1
InChIKeyFMBNBRWMQDRJTC-LYRGGWFBSA-N
XLogP2.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126619720
(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 170156064
(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 139530817
4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 175840543
(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 170060848
(3S)-N-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanamide
CID 154979709
(2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158567702
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 157297672
tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate
CID 148836183
(2S,4R)-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178004749
(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146502268
(5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid
CID 165091197

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one?
The IUPAC name of (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one (CID 158073307) is (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one.
What is the SMILES notation for (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one?
The canonical SMILES for (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one is Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2)cc1.
What is the InChIKey of (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one?
The InChIKey is FMBNBRWMQDRJTC-LYRGGWFBSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11(7-17(22)16-8-15(21)9-19-16)13-3-5-14(6-4-13)18-12(2)20-10-23-18/h3-6,10-11,15-16,19,21H,7-9H2,1-2H3/t11-,15-,16+/m1/s1.
What are the key properties of (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one?
(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one has a molecular weight of 330.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one is sourced from PubChem (CID 158073307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).