1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one

C15H26BrNO2 — CID 104511321

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(CC2(CBr)CCOCC2)C1
InChIInChI=1S/C15H26BrNO2/c1-14(2,3)12-8-13(18)17(9-12)11-15(10-16)4-6-19-7-5-15/h12H,4-11H2,1-3H3
InChIKeySBKZSFOUXWQYIJ-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.07
Rot. Bonds3

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one

1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one (PubChem CID 104511321) has the molecular formula C15H26BrNO2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one
PubChem CID104511321
Molecular FormulaC15H26BrNO2
Molecular Weight332.28 g/mol
Exact Mass331.11
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(CC2(CBr)CCOCC2)C1
InChIInChI=1S/C15H26BrNO2/c1-14(2,3)12-8-13(18)17(9-12)11-15(10-16)4-6-19-7-5-15/h12H,4-11H2,1-3H3
InChIKeySBKZSFOUXWQYIJ-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one
CID 65007024
1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one
CID 104511319
1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one
CID 104511311
1-[(2R)-2-aminopropyl]-4-tert-butylpyrrolidin-2-one
CID 104511523
2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512935
3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 65006530
1-(2-amino-2-cyclopropylethyl)-4-tert-butylpyrrolidin-2-one
CID 104511575
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863180
1-[[4-(dimethylamino)oxan-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662216
1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one
CID 104511323
1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione
CID 65006535
1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one
CID 80580370

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one (CID 104511321) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one is CC(C)(C)C1CC(=O)N(CC2(CBr)CCOCC2)C1.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one?
The InChIKey is SBKZSFOUXWQYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNO2/c1-14(2,3)12-8-13(18)17(9-12)11-15(10-16)4-6-19-7-5-15/h12H,4-11H2,1-3H3.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one has a molecular weight of 332.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104511321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).