ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate

C13H17N3O5 — CID 3862494

IUPACethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCN1C(=O)c1cc(C)on1
InChIInChI=1S/C13H17N3O5/c1-3-20-12(18)8-11(17)15-5-4-6-16(15)13(19)10-7-9(2)21-14-10/h7H,3-6,8H2,1-2H3
InChIKeySGUZDOGBVPKKDV-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.53
Rot. Bonds4

About ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate

ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate (PubChem CID 3862494) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate
PubChem CID3862494
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nameethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCN1C(=O)c1cc(C)on1
InChIInChI=1S/C13H17N3O5/c1-3-20-12(18)8-11(17)15-5-4-6-16(15)13(19)10-7-9(2)21-14-10/h7H,3-6,8H2,1-2H3
InChIKeySGUZDOGBVPKKDV-UHFFFAOYSA-N
XLogP0.53
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate (CID 3862494) is ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCCN1C(=O)c1cc(C)on1.
What is the InChIKey of ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate?
The InChIKey is SGUZDOGBVPKKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-20-12(18)8-11(17)15-5-4-6-16(15)13(19)10-7-9(2)21-14-10/h7H,3-6,8H2,1-2H3.
What are the key properties of ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate?
ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate has a molecular weight of 295.30 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 3862494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).