[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H27ClN2O5 — CID 8588902

IUPAC[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)N2CCCCCCC2)CC1=O
InChIInChI=1S/C21H27ClN2O5/c1-28-18-8-7-16(22)12-17(18)24-13-15(11-19(24)25)21(27)29-14-20(26)23-9-5-3-2-4-6-10-23/h7-8,12,15H,2-6,9-11,13-14H2,1H3/t15-/m1/s1
InChIKeyPYQYFLFDTJWHDQ-OAHLLOKOSA-N
MW422.91 g/mol
LogP3.04
Rot. Bonds5

About [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8588902) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8588902
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)N2CCCCCCC2)CC1=O
InChIInChI=1S/C21H27ClN2O5/c1-28-18-8-7-16(22)12-17(18)24-13-15(11-19(24)25)21(27)29-14-20(26)23-9-5-3-2-4-6-10-23/h7-8,12,15H,2-6,9-11,13-14H2,1H3/t15-/m1/s1
InChIKeyPYQYFLFDTJWHDQ-OAHLLOKOSA-N
XLogP3.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

4-(azetidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 134015599
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634655
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588917
4-(3-aminopiperidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 119378594
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
[2-(azepan-1-yl)-2-oxoethyl] 1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylate
CID 166182466
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98106779
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579292
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634389
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8588902) is [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)N2CCCCCCC2)CC1=O.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PYQYFLFDTJWHDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-28-18-8-7-16(22)12-17(18)24-13-15(11-19(24)25)21(27)29-14-20(26)23-9-5-3-2-4-6-10-23/h7-8,12,15H,2-6,9-11,13-14H2,1H3/t15-/m1/s1.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8588902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).