1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one

C21H24FNO2S — CID 12003583

IUPAC1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one
SMILESCc1ccc([C@@H]([C@@H](OCC2CC2)c2ccc(F)cc2)N2CCCC2=O)s1
InChIInChI=1S/C21H24FNO2S/c1-14-4-11-18(26-14)20(23-12-2-3-19(23)24)21(25-13-15-5-6-15)16-7-9-17(22)10-8-16/h4,7-11,15,20-21H,2-3,5-6,12-13H2,1H3/t20-,21-/m0/s1
InChIKeyHWXLDOLGIHNOSS-SFTDATJTSA-N
MW373.49 g/mol
LogP5.03
Rot. Bonds7

About 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one

1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one (PubChem CID 12003583) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one
PubChem CID12003583
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one
SMILESCc1ccc([C@@H]([C@@H](OCC2CC2)c2ccc(F)cc2)N2CCCC2=O)s1
InChIInChI=1S/C21H24FNO2S/c1-14-4-11-18(26-14)20(23-12-2-3-19(23)24)21(25-13-15-5-6-15)16-7-9-17(22)10-8-16/h4,7-11,15,20-21H,2-3,5-6,12-13H2,1H3/t20-,21-/m0/s1
InChIKeyHWXLDOLGIHNOSS-SFTDATJTSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one (CID 12003583) is 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one is Cc1ccc([C@@H]([C@@H](OCC2CC2)c2ccc(F)cc2)N2CCCC2=O)s1.
What is the InChIKey of 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one?
The InChIKey is HWXLDOLGIHNOSS-SFTDATJTSA-N. The full InChI is InChI=1S/C21H24FNO2S/c1-14-4-11-18(26-14)20(23-12-2-3-19(23)24)21(25-13-15-5-6-15)16-7-9-17(22)10-8-16/h4,7-11,15,20-21H,2-3,5-6,12-13H2,1H3/t20-,21-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one?
1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one has a molecular weight of 373.49 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 12003583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).