[(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone

C17H23NO4S — CID 124734590

IUPAC[(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone
SMILESCS(=O)(=O)C1(C(=O)N2CCC[C@@H]2C[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C17H23NO4S/c1-23(21,22)17(9-10-17)16(20)18-11-5-8-14(18)12-15(19)13-6-3-2-4-7-13/h2-4,6-7,14-15,19H,5,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyMMXYYVMZIFCNOT-CABCVRRESA-N
MW337.44 g/mol
LogP1.68
Rot. Bonds5

About [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone

[(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone (PubChem CID 124734590) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone
PubChem CID124734590
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone
SMILESCS(=O)(=O)C1(C(=O)N2CCC[C@@H]2C[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C17H23NO4S/c1-23(21,22)17(9-10-17)16(20)18-11-5-8-14(18)12-15(19)13-6-3-2-4-7-13/h2-4,6-7,14-15,19H,5,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyMMXYYVMZIFCNOT-CABCVRRESA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 111472289
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 111472404
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 111472238
(2R)-2-amino-1-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125118441
(4,4-difluorocyclohexyl)-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 124880408
N-[(1-ethylcyclopropyl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111841104
2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 111540770
3-amino-1-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125134386
1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 124742146
ethyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11087069
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone?
The IUPAC name of [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone (CID 124734590) is [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone.
What is the SMILES notation for [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone?
The canonical SMILES for [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone is CS(=O)(=O)C1(C(=O)N2CCC[C@@H]2C[C@H](O)c2ccccc2)CC1.
What is the InChIKey of [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone?
The InChIKey is MMXYYVMZIFCNOT-CABCVRRESA-N. The full InChI is InChI=1S/C17H23NO4S/c1-23(21,22)17(9-10-17)16(20)18-11-5-8-14(18)12-15(19)13-6-3-2-4-7-13/h2-4,6-7,14-15,19H,5,8-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone?
[(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone has a molecular weight of 337.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone is sourced from PubChem (CID 124734590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).