ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate

C16H19N3O4 — CID 43954415

IUPACethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)Nc2ccon2)c(C)c1C(=O)OCC
InChIInChI=1S/C16H19N3O4/c1-5-8-19-11(4)13(10(3)14(19)16(21)22-6-2)15(20)17-12-7-9-23-18-12/h5,7,9H,1,6,8H2,2-4H3,(H,17,18,20)
InChIKeyMQDBKUMIHQJPHR-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.71
Rot. Bonds6

About ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954415) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954415
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)Nc2ccon2)c(C)c1C(=O)OCC
InChIInChI=1S/C16H19N3O4/c1-5-8-19-11(4)13(10(3)14(19)16(21)22-6-2)15(20)17-12-7-9-23-18-12/h5,7,9H,1,6,8H2,2-4H3,(H,17,18,20)
InChIKeyMQDBKUMIHQJPHR-UHFFFAOYSA-N
XLogP2.71
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate (CID 43954415) is ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)Nc2ccon2)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is MQDBKUMIHQJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-5-8-19-11(4)13(10(3)14(19)16(21)22-6-2)15(20)17-12-7-9-23-18-12/h5,7,9H,1,6,8H2,2-4H3,(H,17,18,20).
What are the key properties of ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).