ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate

C19H26N3O4+ — CID 8772961

IUPACethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)CC1
InChIInChI=1S/C19H25N3O4/c1-3-26-19(25)14-8-10-21(11-9-14)13(2)18(24)22-12-17(23)20-15-6-4-5-7-16(15)22/h4-7,13-14H,3,8-12H2,1-2H3,(H,20,23)/p+1/t13-/m0/s1
InChIKeyFXYIXCSGFHUTHC-ZDUSSCGKSA-O
MW360.43 g/mol
LogP0.22
Rot. Bonds4

About ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate (PubChem CID 8772961) has the molecular formula C19H26N3O4+ and a molecular weight of 360.43 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate
PubChem CID8772961
Molecular FormulaC19H26N3O4+
Molecular Weight360.43 g/mol
Exact Mass360.19
IUPAC Nameethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)CC1
InChIInChI=1S/C19H25N3O4/c1-3-26-19(25)14-8-10-21(11-9-14)13(2)18(24)22-12-17(23)20-15-6-4-5-7-16(15)22/h4-7,13-14H,3,8-12H2,1-2H3,(H,20,23)/p+1/t13-/m0/s1
InChIKeyFXYIXCSGFHUTHC-ZDUSSCGKSA-O
XLogP0.22
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidine-3-carboxylate
CID 31314657
4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8993374
methyl 1-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidine-4-carboxylate
CID 8754651
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-butylcyclohexane-1-carboxylate
CID 8009149
4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9406689
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738569
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
4-[(2R)-2-(azepan-1-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 26613483
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]urea
CID 95040569
4-[(2R)-2-phenoxybutanoyl]-1,3-dihydroquinoxalin-2-one
CID 40747048

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate (CID 8772961) is ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)CC1.
What is the InChIKey of ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is FXYIXCSGFHUTHC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H25N3O4/c1-3-26-19(25)14-8-10-21(11-9-14)13(2)18(24)22-12-17(23)20-15-6-4-5-7-16(15)22/h4-7,13-14H,3,8-12H2,1-2H3,(H,20,23)/p+1/t13-/m0/s1.
What are the key properties of ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).