[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C17H19N3O5 — CID 2427170

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C17H19N3O5/c1-17(2,3)20-16(24)19-14(22)9-25-15(23)11-8-13(21)18-12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,18,21)(H2,19,20,22,24)
InChIKeyPVFXAXSVHVLXID-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.31
Rot. Bonds3

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 2427170) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID2427170
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C17H19N3O5/c1-17(2,3)20-16(24)19-14(22)9-25-15(23)11-8-13(21)18-12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,18,21)(H2,19,20,22,24)
InChIKeyPVFXAXSVHVLXID-UHFFFAOYSA-N
XLogP1.31
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 2427170) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is PVFXAXSVHVLXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-17(2,3)20-16(24)19-14(22)9-25-15(23)11-8-13(21)18-12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,18,21)(H2,19,20,22,24).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 2427170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).