1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone

C17H28N2O2 — CID 11580165

IUPAC1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1C(C(C)(C)C)OCC1(C)CCc1cccn1C
InChIInChI=1S/C17H28N2O2/c1-13(20)19-15(16(2,3)4)21-12-17(19,5)10-9-14-8-7-11-18(14)6/h7-8,11,15H,9-10,12H2,1-6H3
InChIKeyDVQBUSCTODVOLV-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.97
Rot. Bonds3

About 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone

1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone (PubChem CID 11580165) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone
PubChem CID11580165
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1C(C(C)(C)C)OCC1(C)CCc1cccn1C
InChIInChI=1S/C17H28N2O2/c1-13(20)19-15(16(2,3)4)21-12-17(19,5)10-9-14-8-7-11-18(14)6/h7-8,11,15H,9-10,12H2,1-6H3
InChIKeyDVQBUSCTODVOLV-UHFFFAOYSA-N
XLogP2.97
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone (CID 11580165) is 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone is CC(=O)N1C(C(C)(C)C)OCC1(C)CCc1cccn1C.
What is the InChIKey of 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is DVQBUSCTODVOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13(20)19-15(16(2,3)4)21-12-17(19,5)10-9-14-8-7-11-18(14)6/h7-8,11,15H,9-10,12H2,1-6H3.
What are the key properties of 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone?
1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 292.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 11580165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).