[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone

C18H22N2O3S — CID 10066215

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone
SMILESCc1noc([C@@H](C)Sc2ccccc2)c1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C18H22N2O3S/c1-12-16(18(22)20-10-6-7-14(20)11-21)17(23-19-12)13(2)24-15-8-4-3-5-9-15/h3-5,8-9,13-14,21H,6-7,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyKDLAUGVLFKPNQJ-KGLIPLIRSA-N
MW346.45 g/mol
LogP3.43
Rot. Bonds5

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone (PubChem CID 10066215) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone
PubChem CID10066215
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone
SMILESCc1noc([C@@H](C)Sc2ccccc2)c1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C18H22N2O3S/c1-12-16(18(22)20-10-6-7-14(20)11-21)17(23-19-12)13(2)24-15-8-4-3-5-9-15/h3-5,8-9,13-14,21H,6-7,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyKDLAUGVLFKPNQJ-KGLIPLIRSA-N
XLogP3.43
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2S)-hexan-2-yl]-3-methyl-1,2-oxazol-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 10447165
(2S)-2-(hydroxymethyl)-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboxamide
CID 111508836
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95352842
[2-(hydroxymethyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 61411316
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 99698360
[3-(hydroxymethyl)piperidin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 43403556
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
(2,6-difluoro-3-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 82815937
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 79028319
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 115277573
(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28777862
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 66261406

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone (CID 10066215) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone is Cc1noc([C@@H](C)Sc2ccccc2)c1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone?
The InChIKey is KDLAUGVLFKPNQJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-16(18(22)20-10-6-7-14(20)11-21)17(23-19-12)13(2)24-15-8-4-3-5-9-15/h3-5,8-9,13-14,21H,6-7,10-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone has a molecular weight of 346.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-methyl-5-[(1R)-1-phenylsulfanylethyl]-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 10066215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).