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

C25H31ClN2O5 — CID 42343832

IUPACethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1
InChIInChI=1S/C25H31ClN2O5/c1-2-33-23(31)17-8-7-13-27(16-17)21(29)14-25(19-11-5-6-12-20(19)26)15-22(30)28(24(25)32)18-9-3-4-10-18/h5-6,11-12,17-18H,2-4,7-10,13-16H2,1H3/t17-,25+/m0/s1
InChIKeyQFMQJGRHRGHEFA-SSOJOUAXSA-N
MW474.99 g/mol
LogP3.47
Rot. Bonds6

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

ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate (PubChem CID 42343832) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
PubChem CID42343832
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Nameethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1
InChIInChI=1S/C25H31ClN2O5/c1-2-33-23(31)17-8-7-13-27(16-17)21(29)14-25(19-11-5-6-12-20(19)26)15-22(30)28(24(25)32)18-9-3-4-10-18/h5-6,11-12,17-18H,2-4,7-10,13-16H2,1H3/t17-,25+/m0/s1
InChIKeyQFMQJGRHRGHEFA-SSOJOUAXSA-N
XLogP3.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.47
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

(3R)-3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42317641
ethyl (2S)-1-[2-[(3R)-1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate
CID 26274347
(3R)-3-(2-chlorophenyl)-1-cyclopentyl-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 42169235
ethyl (3R)-1-[2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
CID 42471463
3-(2-chlorophenyl)-1-cyclopentyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45181491
ethyl (2S)-1-[2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate
CID 26338327
2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 42500376
1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
CID 45251128
(3R)-3-[2-[(3R)-3-acetylpiperidin-1-yl]-2-oxoethyl]-1-cyclopentyl-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42367901
(3R)-1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-[2-oxo-2-[(3R)-3-propanoylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 125159436
(3S)-1-cyclopentyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 42452625
(3S)-1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-[(3R)-3-propanoylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42455217

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate (CID 42343832) is ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is QFMQJGRHRGHEFA-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-2-33-23(31)17-8-7-13-27(16-17)21(29)14-25(19-11-5-6-12-20(19)26)15-22(30)28(24(25)32)18-9-3-4-10-18/h5-6,11-12,17-18H,2-4,7-10,13-16H2,1H3/t17-,25+/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42343832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).