tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate

C21H23N3O5 — CID 130361883

IUPACtert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(Cc2ccc(C(=O)NO)cc2)c2ccccc21
InChIInChI=1S/C21H23N3O5/c1-21(2,3)29-20(27)24-13-18(25)23(16-6-4-5-7-17(16)24)12-14-8-10-15(11-9-14)19(26)22-28/h4-11,28H,12-13H2,1-3H3,(H,22,26)
InChIKeyPRCKFCQKCLSVQR-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate

tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate (PubChem CID 130361883) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate
PubChem CID130361883
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nametert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(Cc2ccc(C(=O)NO)cc2)c2ccccc21
InChIInChI=1S/C21H23N3O5/c1-21(2,3)29-20(27)24-13-18(25)23(16-6-4-5-7-17(16)24)12-14-8-10-15(11-9-14)19(26)22-28/h4-11,28H,12-13H2,1-3H3,(H,22,26)
InChIKeyPRCKFCQKCLSVQR-UHFFFAOYSA-N
XLogP3.09
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate (CID 130361883) is tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(Cc2ccc(C(=O)NO)cc2)c2ccccc21.
What is the InChIKey of tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate?
The InChIKey is PRCKFCQKCLSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-21(2,3)29-20(27)24-13-18(25)23(16-6-4-5-7-17(16)24)12-14-8-10-15(11-9-14)19(26)22-28/h4-11,28H,12-13H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate?
tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxylate is sourced from PubChem (CID 130361883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).