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

C23H26FNO4S — CID 59552143

IUPAC1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc([C@H](OCC2CC2)C(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-WCSIJFPASA-N
MW431.53 g/mol
LogP4.06
Rot. Bonds8

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

1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one (PubChem CID 59552143) has the molecular formula C23H26FNO4S and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one
PubChem CID59552143
Molecular FormulaC23H26FNO4S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc([C@H](OCC2CC2)C(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-WCSIJFPASA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one (CID 59552143) is 1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one is CS(=O)(=O)c1ccc([C@H](OCC2CC2)C(c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is DNKNWYRRJZTCQQ-WCSIJFPASA-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-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one?
1-[(2S)-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-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 59552143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).