(3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C20H21ClFNO — CID 59741194

IUPAC(3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1CC[C@H](CCc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C20H21ClFNO/c1-14(15-6-3-2-4-7-15)23-13-12-16(20(23)24)10-11-17-18(21)8-5-9-19(17)22/h2-9,14,16H,10-13H2,1H3/t14-,16-/m0/s1
InChIKeySGBCOCPWEIFELN-HOCLYGCPSA-N
MW345.85 g/mol
LogP5.02
Rot. Bonds5

About (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

(3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 59741194) has the molecular formula C20H21ClFNO and a molecular weight of 345.85 g/mol. Its IUPAC name is (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID59741194
Molecular FormulaC20H21ClFNO
Molecular Weight345.85 g/mol
Exact Mass345.13
IUPAC Name(3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1CC[C@H](CCc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C20H21ClFNO/c1-14(15-6-3-2-4-7-15)23-13-12-16(20(23)24)10-11-17-18(21)8-5-9-19(17)22/h2-9,14,16H,10-13H2,1H3/t14-,16-/m0/s1
InChIKeySGBCOCPWEIFELN-HOCLYGCPSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 59741194) is (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is C[C@@H](c1ccccc1)N1CC[C@H](CCc2c(F)cccc2Cl)C1=O.
What is the InChIKey of (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is SGBCOCPWEIFELN-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H21ClFNO/c1-14(15-6-3-2-4-7-15)23-13-12-16(20(23)24)10-11-17-18(21)8-5-9-19(17)22/h2-9,14,16H,10-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
(3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 345.85 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 59741194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).