ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate

C13H20N4O5 — CID 95142888

IUPACethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN2C(=O)CNC(=O)[C@H]2C1
InChIInChI=1S/C13H20N4O5/c1-2-22-11(19)3-4-14-13(21)16-5-6-17-9(8-16)12(20)15-7-10(17)18/h9H,2-8H2,1H3,(H,14,21)(H,15,20)/t9-/m1/s1
InChIKeyHGTTYAATSAGVLW-SECBINFHSA-N
MW312.33 g/mol
LogP-1.71
Rot. Bonds4

About ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate

ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate (PubChem CID 95142888) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate
PubChem CID95142888
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nameethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN2C(=O)CNC(=O)[C@H]2C1
InChIInChI=1S/C13H20N4O5/c1-2-22-11(19)3-4-14-13(21)16-5-6-17-9(8-16)12(20)15-7-10(17)18/h9H,2-8H2,1H3,(H,14,21)(H,15,20)/t9-/m1/s1
InChIKeyHGTTYAATSAGVLW-SECBINFHSA-N
XLogP-1.71
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate (CID 95142888) is ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCN2C(=O)CNC(=O)[C@H]2C1.
What is the InChIKey of ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The InChIKey is HGTTYAATSAGVLW-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-2-22-11(19)3-4-14-13(21)16-5-6-17-9(8-16)12(20)15-7-10(17)18/h9H,2-8H2,1H3,(H,14,21)(H,15,20)/t9-/m1/s1.
What are the key properties of ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate has a molecular weight of 312.33 g/mol, XLogP of -1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 95142888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).