(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione

C14H16BrNO3 — CID 99107338

IUPAC(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESC[C@@H]1C(=O)N(C[C@@H](O)c2ccc(Br)cc2)C(=O)[C@@H]1C
InChIInChI=1S/C14H16BrNO3/c1-8-9(2)14(19)16(13(8)18)7-12(17)10-3-5-11(15)6-4-10/h3-6,8-9,12,17H,7H2,1-2H3/t8-,9+,12-/m1/s1
InChIKeyOXVMQKGHPGROGQ-VDDIYKPWSA-N
MW326.19 g/mol
LogP2.12
Rot. Bonds3

About (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione

(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 99107338) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID99107338
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESC[C@@H]1C(=O)N(C[C@@H](O)c2ccc(Br)cc2)C(=O)[C@@H]1C
InChIInChI=1S/C14H16BrNO3/c1-8-9(2)14(19)16(13(8)18)7-12(17)10-3-5-11(15)6-4-10/h3-6,8-9,12,17H,7H2,1-2H3/t8-,9+,12-/m1/s1
InChIKeyOXVMQKGHPGROGQ-VDDIYKPWSA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 99107338) is (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione is C[C@@H]1C(=O)N(C[C@@H](O)c2ccc(Br)cc2)C(=O)[C@@H]1C.
What is the InChIKey of (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is OXVMQKGHPGROGQ-VDDIYKPWSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8-9(2)14(19)16(13(8)18)7-12(17)10-3-5-11(15)6-4-10/h3-6,8-9,12,17H,7H2,1-2H3/t8-,9+,12-/m1/s1.
What are the key properties of (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione?
(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 326.19 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 99107338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).