(3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

C27H29FN2O5 — CID 42365826

IUPAC(3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(c2ccccc2F)C1=O
InChIInChI=1S/C27H29FN2O5/c1-35-15-14-30-24(32)17-27(26(30)34,21-11-5-6-12-22(21)28)16-23(31)29-13-7-10-20(18-29)25(33)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3/t20-,27+/m1/s1
InChIKeyHOSQWHXGJROLFP-HRFSGMKKSA-N
MW480.54 g/mol
LogP2.98
Rot. Bonds8

About (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

(3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (PubChem CID 42365826) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
PubChem CID42365826
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name(3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(c2ccccc2F)C1=O
InChIInChI=1S/C27H29FN2O5/c1-35-15-14-30-24(32)17-27(26(30)34,21-11-5-6-12-22(21)28)16-23(31)29-13-7-10-20(18-29)25(33)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3/t20-,27+/m1/s1
InChIKeyHOSQWHXGJROLFP-HRFSGMKKSA-N
XLogP2.98
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42464813
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42380137
ethyl (3R)-1-[2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
CID 42471463
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 125161168
3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-(2-oxo-2-thiomorpholin-4-ylethyl)pyrrolidine-2,5-dione
CID 126462173
(3S)-3-[2-[(3S)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 42462765
(3R)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 42462732
3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118756092
(3S)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42436297
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 45182791
(3R)-3-(2-chlorophenyl)-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42169219
(3R)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 26279133

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (CID 42365826) is (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(c2ccccc2F)C1=O.
What is the InChIKey of (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The InChIKey is HOSQWHXGJROLFP-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-35-15-14-30-24(32)17-27(26(30)34,21-11-5-6-12-22(21)28)16-23(31)29-13-7-10-20(18-29)25(33)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3/t20-,27+/m1/s1.
What are the key properties of (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
(3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione has a molecular weight of 480.54 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42365826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).