[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate

C17H24N2O4 — CID 94394368

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@H]2CCC(=O)NC2)c(C)n1C(C)C
InChIInChI=1S/C17H24N2O4/c1-10(2)19-11(3)7-14(12(19)4)15(20)9-23-17(22)13-5-6-16(21)18-8-13/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeySCORNYFLUCCIQB-ZDUSSCGKSA-N
MW320.39 g/mol
LogP1.94
Rot. Bonds5

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate (PubChem CID 94394368) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate
PubChem CID94394368
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@H]2CCC(=O)NC2)c(C)n1C(C)C
InChIInChI=1S/C17H24N2O4/c1-10(2)19-11(3)7-14(12(19)4)15(20)9-23-17(22)13-5-6-16(21)18-8-13/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeySCORNYFLUCCIQB-ZDUSSCGKSA-N
XLogP1.94
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate with MolForge

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Related Compounds

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635055
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691129
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42984340
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630650
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55558281
[2-(2-methoxycarbonyl-N-methylanilino)-2-oxoethyl] 6-oxopiperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate (CID 94394368) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate is Cc1cc(C(=O)COC(=O)[C@H]2CCC(=O)NC2)c(C)n1C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate?
The InChIKey is SCORNYFLUCCIQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-10(2)19-11(3)7-14(12(19)4)15(20)9-23-17(22)13-5-6-16(21)18-8-13/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3S)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 94394368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).