[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate

C19H22N2O4 — CID 71891840

IUPAC[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)Oc2ccc(N3CCOC3=O)cc2)c(C)n1C(C)C
InChIInChI=1S/C19H22N2O4/c1-12(2)21-13(3)11-17(14(21)4)18(22)25-16-7-5-15(6-8-16)20-9-10-24-19(20)23/h5-8,11-12H,9-10H2,1-4H3
InChIKeyXVDBASWXDRCULX-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.86
Rot. Bonds4

About [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate

[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 71891840) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID71891840
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)Oc2ccc(N3CCOC3=O)cc2)c(C)n1C(C)C
InChIInChI=1S/C19H22N2O4/c1-12(2)21-13(3)11-17(14(21)4)18(22)25-16-7-5-15(6-8-16)20-9-10-24-19(20)23/h5-8,11-12H,9-10H2,1-4H3
InChIKeyXVDBASWXDRCULX-UHFFFAOYSA-N
XLogP3.86
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate (CID 71891840) is [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate is Cc1cc(C(=O)Oc2ccc(N3CCOC3=O)cc2)c(C)n1C(C)C.
What is the InChIKey of [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is XVDBASWXDRCULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12(2)21-13(3)11-17(14(21)4)18(22)25-16-7-5-15(6-8-16)20-9-10-24-19(20)23/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate?
[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 71891840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).