(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one

C22H24ClFN2O3 — CID 26321183

IUPAC(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CCc1ccccc1F
InChIInChI=1S/C22H24ClFN2O3/c23-18-12-21-20(28-14-29-21)11-16(18)13-25-9-7-17-5-6-22(27)26(17)10-8-15-3-1-2-4-19(15)24/h1-4,11-12,17,25H,5-10,13-14H2/t17-/m1/s1
InChIKeyRSLFTPMNDYTWIQ-QGZVFWFLSA-N
MW418.90 g/mol
LogP3.92
Rot. Bonds8

About (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one

(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 26321183) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID26321183
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CCc1ccccc1F
InChIInChI=1S/C22H24ClFN2O3/c23-18-12-21-20(28-14-29-21)11-16(18)13-25-9-7-17-5-6-22(27)26(17)10-8-15-3-1-2-4-19(15)24/h1-4,11-12,17,25H,5-10,13-14H2/t17-/m1/s1
InChIKeyRSLFTPMNDYTWIQ-QGZVFWFLSA-N
XLogP3.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
CID 42371726
1-[2-(2-chlorophenyl)ethyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45174372
(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
CID 42472406
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
CID 45210493
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 26317065
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 45249274
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 26342827
(5R)-1-[(3-fluorophenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42377292
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one
CID 42431491
1-[(3-fluoro-4-methylphenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45195483
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one
CID 42378608
(5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(1-piperidin-1-ylcyclopentyl)methyl]pyrrolidin-2-one
CID 26354045

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one (CID 26321183) is (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CCc1ccccc1F.
What is the InChIKey of (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is RSLFTPMNDYTWIQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c23-18-12-21-20(28-14-29-21)11-16(18)13-25-9-7-17-5-6-22(27)26(17)10-8-15-3-1-2-4-19(15)24/h1-4,11-12,17,25H,5-10,13-14H2/t17-/m1/s1.
What are the key properties of (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one?
(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 418.90 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 26321183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).