tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate

C14H17N3O4 — CID 71565374

IUPACtert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)n1c(=O)c(=O)[nH]c2cccnc21
InChIInChI=1S/C14H17N3O4/c1-8(13(20)21-14(2,3)4)17-10-9(6-5-7-15-10)16-11(18)12(17)19/h5-8H,1-4H3,(H,16,18)/t8-/m0/s1
InChIKeyVFKNYTPNUHASNS-QMMMGPOBSA-N
MW291.31 g/mol
LogP0.99
Rot. Bonds2

About tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate

tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate (PubChem CID 71565374) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate
PubChem CID71565374
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nametert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)n1c(=O)c(=O)[nH]c2cccnc21
InChIInChI=1S/C14H17N3O4/c1-8(13(20)21-14(2,3)4)17-10-9(6-5-7-15-10)16-11(18)12(17)19/h5-8H,1-4H3,(H,16,18)/t8-/m0/s1
InChIKeyVFKNYTPNUHASNS-QMMMGPOBSA-N
XLogP0.99
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
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 tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate (CID 71565374) is tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate is C[C@@H](C(=O)OC(C)(C)C)n1c(=O)c(=O)[nH]c2cccnc21.
What is the InChIKey of tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate?
The InChIKey is VFKNYTPNUHASNS-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(13(20)21-14(2,3)4)17-10-9(6-5-7-15-10)16-11(18)12(17)19/h5-8H,1-4H3,(H,16,18)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate?
tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate has a molecular weight of 291.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)propanoate is sourced from PubChem (CID 71565374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).