ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate

C11H15N3O4 — CID 10562821

IUPACethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC/C(=C2\CNC(=O)NC2=O)N1
InChIInChI=1S/C11H15N3O4/c1-2-18-10(16)8-4-3-7(13-8)6-5-12-11(17)14-9(6)15/h8,13H,2-5H2,1H3,(H2,12,14,15,17)/b7-6-/t8-/m0/s1
InChIKeyIWBXWQKYCODQNC-UAPHAKCISA-N
MW253.26 g/mol
LogP-0.61
Rot. Bonds2

About ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate

ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate (PubChem CID 10562821) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate
PubChem CID10562821
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nameethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC/C(=C2\CNC(=O)NC2=O)N1
InChIInChI=1S/C11H15N3O4/c1-2-18-10(16)8-4-3-7(13-8)6-5-12-11(17)14-9(6)15/h8,13H,2-5H2,1H3,(H2,12,14,15,17)/b7-6-/t8-/m0/s1
InChIKeyIWBXWQKYCODQNC-UAPHAKCISA-N
XLogP-0.61
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate (CID 10562821) is ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC/C(=C2\CNC(=O)NC2=O)N1.
What is the InChIKey of ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate?
The InChIKey is IWBXWQKYCODQNC-UAPHAKCISA-N. The full InChI is InChI=1S/C11H15N3O4/c1-2-18-10(16)8-4-3-7(13-8)6-5-12-11(17)14-9(6)15/h8,13H,2-5H2,1H3,(H2,12,14,15,17)/b7-6-/t8-/m0/s1.
What are the key properties of ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate?
ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate has a molecular weight of 253.26 g/mol, XLogP of -0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5Z)-5-(2,4-dioxo-1,3-diazinan-5-ylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10562821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).