ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate

C21H25ClN2O5 — CID 26338327

IUPACethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C)C1=O
InChIInChI=1S/C21H25ClN2O5/c1-3-29-19(27)16-10-6-7-11-24(16)18(26)13-21(12-17(25)23(2)20(21)28)14-8-4-5-9-15(14)22/h4-5,8-9,16H,3,6-7,10-13H2,1-2H3/t16-,21+/m0/s1
InChIKeyQLNULPUBBGWOMN-HRAATJIYSA-N
MW420.89 g/mol
LogP2.30
Rot. Bonds5

About ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate (PubChem CID 26338327) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate
PubChem CID26338327
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Nameethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C)C1=O
InChIInChI=1S/C21H25ClN2O5/c1-3-29-19(27)16-10-6-7-11-24(16)18(26)13-21(12-17(25)23(2)20(21)28)14-8-4-5-9-15(14)22/h4-5,8-9,16H,3,6-7,10-13H2,1-2H3/t16-,21+/m0/s1
InChIKeyQLNULPUBBGWOMN-HRAATJIYSA-N
XLogP2.30
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 52.30
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

ethyl (2S)-1-[2-[(3R)-1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate
CID 26274347
3-(2-chlorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45183466
ethyl 2-[[2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate
CID 126463819
(3R)-3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42317641
ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
CID 42343832
3-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45187469
(3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
CID 42192322
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
(3S)-3-(2-chlorophenyl)-3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
CID 125160353
N-butyl-2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 45175129
(2S)-1-[2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxamide
CID 45165519
ethyl 2-[(2R)-1-[2-[(3R)-3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate
CID 25327742

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate (CID 26338327) is ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C)C1=O.
What is the InChIKey of ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is QLNULPUBBGWOMN-HRAATJIYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-3-29-19(27)16-10-6-7-11-24(16)18(26)13-21(12-17(25)23(2)20(21)28)14-8-4-5-9-15(14)22/h4-5,8-9,16H,3,6-7,10-13H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 420.89 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 26338327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).