(3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione

C20H24Cl2N2O4 — CID 159101733

IUPAC(3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1c(Cl)cc(Cl)cc1C1CCN(C(=O)CC[C@@]2(C)CC(=O)NC2=O)CC1
InChIInChI=1S/C20H24Cl2N2O4/c1-20(11-16(25)23-19(20)27)6-3-17(26)24-7-4-12(5-8-24)14-9-13(21)10-15(22)18(14)28-2/h9-10,12H,3-8,11H2,1-2H3,(H,23,25,27)/t20-/m0/s1
InChIKeyKDJHOSJRVANDJS-FQEVSTJZSA-N
MW427.33 g/mol
LogP3.54
Rot. Bonds5

About (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione

(3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 159101733) has the molecular formula C20H24Cl2N2O4 and a molecular weight of 427.33 g/mol. Its IUPAC name is (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
PubChem CID159101733
Molecular FormulaC20H24Cl2N2O4
Molecular Weight427.33 g/mol
Exact Mass426.11
IUPAC Name(3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1c(Cl)cc(Cl)cc1C1CCN(C(=O)CC[C@@]2(C)CC(=O)NC2=O)CC1
InChIInChI=1S/C20H24Cl2N2O4/c1-20(11-16(25)23-19(20)27)6-3-17(26)24-7-4-12(5-8-24)14-9-13(21)10-15(22)18(14)28-2/h9-10,12H,3-8,11H2,1-2H3,(H,23,25,27)/t20-/m0/s1
InChIKeyKDJHOSJRVANDJS-FQEVSTJZSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 153204130
5-[3-[4-(3,4-dichloro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 139529999
5-[3-[4-(3,5-dichloro-2-methylphenyl)piperidin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 139530003
5-[3-[4-(4-chloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 139529972
3-methyl-3-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 123588987
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 147941137
3-methyl-3-[2-oxo-2-[4-(4-piperidin-1-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 123790656
1-piperazin-1-yl-3-(2,4,6-trichlorophenoxy)propan-1-one
CID 62544265
4-[3-[4-(4-chloro-3-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-5-hydroxy-4-methylimidazolidin-2-one
CID 146652433
butyl 4-(3,5-dichloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847048
(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-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121448965

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione (CID 159101733) is (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione is COc1c(Cl)cc(Cl)cc1C1CCN(C(=O)CC[C@@]2(C)CC(=O)NC2=O)CC1.
What is the InChIKey of (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is KDJHOSJRVANDJS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4/c1-20(11-16(25)23-19(20)27)6-3-17(26)24-7-4-12(5-8-24)14-9-13(21)10-15(22)18(14)28-2/h9-10,12H,3-8,11H2,1-2H3,(H,23,25,27)/t20-/m0/s1.
What are the key properties of (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
(3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 427.33 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 159101733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).