ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate

C19H23ClN2O5 — CID 6598694

IUPACethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2=O)C1
InChIInChI=1S/C19H23ClN2O5/c1-3-27-19(25)12-5-4-8-21(11-12)15-10-17(23)22(18(15)24)14-9-13(20)6-7-16(14)26-2/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyPLRLPNOILAMWJC-WFASDCNBSA-N
MW394.86 g/mol
LogP2.26
Rot. Bonds5

About ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate

ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 6598694) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID6598694
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Nameethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2=O)C1
InChIInChI=1S/C19H23ClN2O5/c1-3-27-19(25)12-5-4-8-21(11-12)15-10-17(23)22(18(15)24)14-9-13(20)6-7-16(14)26-2/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyPLRLPNOILAMWJC-WFASDCNBSA-N
XLogP2.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833210
ethyl (3S)-1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124769337
ethyl (3S)-1-[(3R)-1-(2,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27522214
ethyl (3S)-1-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 7341851
ethyl 1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 3754828
ethyl (3S)-1-[(3S)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833219
ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 43840943
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 40975505
ethyl (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
ethyl (3R)-1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124832505
ethyl (3R)-1-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27518629
ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 29101454

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (CID 6598694) is ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2=O)C1.
What is the InChIKey of ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is PLRLPNOILAMWJC-WFASDCNBSA-N. The full InChI is InChI=1S/C19H23ClN2O5/c1-3-27-19(25)12-5-4-8-21(11-12)15-10-17(23)22(18(15)24)14-9-13(20)6-7-16(14)26-2/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 394.86 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 6598694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).