(3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one

C17H23Br2NO2 — CID 11697741

IUPAC(3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)[C@](C)(CBr)[C@@H]1Br
InChIInChI=1S/C17H23Br2NO2/c1-16(2,3)20-14(21)13(17(4,11-18)15(20)19)22-10-12-8-6-5-7-9-12/h5-9,13,15H,10-11H2,1-4H3/t13-,15-,17+/m1/s1
InChIKeyXFJKKTQTLNWUIA-UNEWFSDZSA-N
MW433.18 g/mol
LogP4.33
Rot. Bonds4

About (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one

(3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one (PubChem CID 11697741) has the molecular formula C17H23Br2NO2 and a molecular weight of 433.18 g/mol. Its IUPAC name is (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one
PubChem CID11697741
Molecular FormulaC17H23Br2NO2
Molecular Weight433.18 g/mol
Exact Mass431.01
IUPAC Name(3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)[C@](C)(CBr)[C@@H]1Br
InChIInChI=1S/C17H23Br2NO2/c1-16(2,3)20-14(21)13(17(4,11-18)15(20)19)22-10-12-8-6-5-7-9-12/h5-9,13,15H,10-11H2,1-4H3/t13-,15-,17+/m1/s1
InChIKeyXFJKKTQTLNWUIA-UNEWFSDZSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.18
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one (CID 11697741) is (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one is CC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)[C@](C)(CBr)[C@@H]1Br.
What is the InChIKey of (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one?
The InChIKey is XFJKKTQTLNWUIA-UNEWFSDZSA-N. The full InChI is InChI=1S/C17H23Br2NO2/c1-16(2,3)20-14(21)13(17(4,11-18)15(20)19)22-10-12-8-6-5-7-9-12/h5-9,13,15H,10-11H2,1-4H3/t13-,15-,17+/m1/s1.
What are the key properties of (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one?
(3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one has a molecular weight of 433.18 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 11697741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).