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

C23H26FNO4S — CID 59552018

IUPAC1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc([C@@H](OCC2CC2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C23H26FNO4S/c1-30(27,28)20-12-8-18(9-13-20)23(29-15-16-4-5-16)22(25-14-2-3-21(25)26)17-6-10-19(24)11-7-17/h6-13,16,22-23H,2-5,14-15H2,1H3/t22-,23+/m0/s1
InChIKeyDNKNWYRRJZTCQQ-XZOQPEGZSA-N
MW431.53 g/mol
LogP4.06
Rot. Bonds8

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

1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one (PubChem CID 59552018) has the molecular formula C23H26FNO4S and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one
PubChem CID59552018
Molecular FormulaC23H26FNO4S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc([C@@H](OCC2CC2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C23H26FNO4S/c1-30(27,28)20-12-8-18(9-13-20)23(29-15-16-4-5-16)22(25-14-2-3-21(25)26)17-6-10-19(24)11-7-17/h6-13,16,22-23H,2-5,14-15H2,1H3/t22-,23+/m0/s1
InChIKeyDNKNWYRRJZTCQQ-XZOQPEGZSA-N
XLogP4.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100952
3-Benzyl-5-methyl-2-(4-methylsulfonylphenyl)-1,3-oxazolidin-4-one
CID 76326472
3-Benzyl-2-(4-methylsulfonylphenyl)-1,3-oxazolidin-4-one
CID 76326473
(R)-[(R)-3-Benzyl-2-oxooxazolidin-4-yl][4-(methylsulfonyl)phenyl]methyl acetate
CID 56594939
(4S,5R)-3-acetyl-2,2-dimethyl-4-fluoromethyl-5-[4-(methylsulfonyl)phenyl]-1,3-oxazolidine
CID 11336441
1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one
CID 12003582
1-[(1R,2S)-2-(cyclopropylmethoxy)-2-(4-fluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidin-2-one
CID 12003583
1-[(1S,2R)-2-(cyclopropylmethoxy)-1,2-bis(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 12003588
1-[(1R,2S)-2-(cyclopropylmethoxy)-1,2-bis(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 12003680
1-[4-(Fluoromethyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)-1,3-oxazolidin-3-yl]ethanone
CID 21916576
1-[(1R,2R)-2-(cyclopropylmethoxy)-1,2-bis(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 59551976
1-[(1S,2S)-2-(cyclopropylmethoxy)-1,2-bis(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 59551994

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one (CID 59552018) is 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one is CS(=O)(=O)c1ccc([C@@H](OCC2CC2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is DNKNWYRRJZTCQQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H26FNO4S/c1-30(27,28)20-12-8-18(9-13-20)23(29-15-16-4-5-16)22(25-14-2-3-21(25)26)17-6-10-19(24)11-7-17/h6-13,16,22-23H,2-5,14-15H2,1H3/t22-,23+/m0/s1.
What are the key properties of 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one?
1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 431.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 59552018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).