ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate

C16H19N3O6S — CID 3408209

IUPACethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C16H19N3O6S/c1-2-25-16(22)10-5-7-19(8-6-10)26(23,24)11-3-4-12-13(9-11)18-15(21)14(20)17-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,20)(H,18,21)
InChIKeyPPTBCHXXHXHVCD-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.18
Rot. Bonds4

About ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate

ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 3408209) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID3408209
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Nameethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C16H19N3O6S/c1-2-25-16(22)10-5-7-19(8-6-10)26(23,24)11-3-4-12-13(9-11)18-15(21)14(20)17-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,20)(H,18,21)
InChIKeyPPTBCHXXHXHVCD-UHFFFAOYSA-N
XLogP0.18
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate (CID 3408209) is ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1.
What is the InChIKey of ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is PPTBCHXXHXHVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-2-25-16(22)10-5-7-19(8-6-10)26(23,24)11-3-4-12-13(9-11)18-15(21)14(20)17-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,20)(H,18,21).
What are the key properties of ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 3408209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).