ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

C20H25ClN2O4 — CID 9352146

IUPACethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)C1
InChIInChI=1S/C20H25ClN2O4/c1-3-27-20(26)14-5-4-8-22(11-14)19(25)15-9-18(24)23(12-15)16-7-6-13(2)17(21)10-16/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyCRPFVGHDAWRZPP-LSDHHAIUSA-N
MW392.88 g/mol
LogP2.80
Rot. Bonds4

About ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 9352146) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID9352146
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Nameethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)C1
InChIInChI=1S/C20H25ClN2O4/c1-3-27-20(26)14-5-4-8-22(11-14)19(25)15-9-18(24)23(12-15)16-7-6-13(2)17(21)10-16/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyCRPFVGHDAWRZPP-LSDHHAIUSA-N
XLogP2.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 1241715
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351913
ethyl 1-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 6459232
ethyl 1-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 47005232
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
ethyl 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperidine-3-carboxylate
CID 43424047
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
ethyl (3S)-1-[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9364684
ethyl (3S)-1-[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018624
ethyl (3R)-1-[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018625
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (CID 9352146) is ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)C1.
What is the InChIKey of ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is CRPFVGHDAWRZPP-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-3-27-20(26)14-5-4-8-22(11-14)19(25)15-9-18(24)23(12-15)16-7-6-13(2)17(21)10-16/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 9352146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).