[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone

C20H22FNO2S — CID 97078911

IUPAC[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCC[C@H]1C[C@H](O)c1cccs1
InChIInChI=1S/C20H22FNO2S/c21-14-7-5-13(6-8-14)16-12-17(16)20(24)22-9-1-3-15(22)11-18(23)19-4-2-10-25-19/h2,4-8,10,15-18,23H,1,3,9,11-12H2/t15-,16+,17+,18-/m0/s1
InChIKeyINIHOVATPMDLPA-MLHJIOFPSA-N
MW359.47 g/mol
LogP4.11
Rot. Bonds5

About [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone

[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone (PubChem CID 97078911) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone
PubChem CID97078911
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCC[C@H]1C[C@H](O)c1cccs1
InChIInChI=1S/C20H22FNO2S/c21-14-7-5-13(6-8-14)16-12-17(16)20(24)22-9-1-3-15(22)11-18(23)19-4-2-10-25-19/h2,4-8,10,15-18,23H,1,3,9,11-12H2/t15-,16+,17+,18-/m0/s1
InChIKeyINIHOVATPMDLPA-MLHJIOFPSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylpiperidin-1-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 134055510
1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 122137801
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
(2R)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370609
1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119355577
1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 124615927
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018652
[2-(aminomethyl)pyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81482768
[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427750
[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 129380793
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99609165
4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022288

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone (CID 97078911) is [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone is O=C([C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCC[C@H]1C[C@H](O)c1cccs1.
What is the InChIKey of [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone?
The InChIKey is INIHOVATPMDLPA-MLHJIOFPSA-N. The full InChI is InChI=1S/C20H22FNO2S/c21-14-7-5-13(6-8-14)16-12-17(16)20(24)22-9-1-3-15(22)11-18(23)19-4-2-10-25-19/h2,4-8,10,15-18,23H,1,3,9,11-12H2/t15-,16+,17+,18-/m0/s1.
What are the key properties of [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone?
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone has a molecular weight of 359.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97078911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).