(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C25H27FN2O4 — CID 42369963

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CC[C@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C25H27FN2O4/c26-20-4-2-1-3-19(20)18-9-12-28(15-18)24(30)8-11-25(10-7-23(29)27-25)14-17-5-6-21-22(13-17)32-16-31-21/h1-6,13,18H,7-12,14-16H2,(H,27,29)/t18-,25-/m0/s1
InChIKeyXAXONPAMMSTNFE-BVZFJXPGSA-N
MW438.50 g/mol
LogP3.54
Rot. Bonds6

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 42369963) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID42369963
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CC[C@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C25H27FN2O4/c26-20-4-2-1-3-19(20)18-9-12-28(15-18)24(30)8-11-25(10-7-23(29)27-25)14-17-5-6-21-22(13-17)32-16-31-21/h1-6,13,18H,7-12,14-16H2,(H,27,29)/t18-,25-/m0/s1
InChIKeyXAXONPAMMSTNFE-BVZFJXPGSA-N
XLogP3.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[3-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42406236
5-[3-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
CID 45176353
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45219121
(5S)-5-[3-[(3S)-3-methoxypiperidin-1-yl]-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
CID 42372930
5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 45188730
(5S)-5-[3-[(3S)-3-benzoylpiperidin-1-yl]-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 42238090
(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42372932
5-benzyl-5-[3-oxo-3-(3-phenylmethoxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 45218860
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 42371762
(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42430902
5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
CID 104687565

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 42369963) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is O=C1CC[C@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2ccc3c(c2)OCO3)N1.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is XAXONPAMMSTNFE-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H27FN2O4/c26-20-4-2-1-3-19(20)18-9-12-28(15-18)24(30)8-11-25(10-7-23(29)27-25)14-17-5-6-21-22(13-17)32-16-31-21/h1-6,13,18H,7-12,14-16H2,(H,27,29)/t18-,25-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 438.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 42369963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).