(5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione

C10H14Cl3NO2 — CID 76764241

IUPAC(5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione
SMILESC[C@@H](C[C@H]1NC(=O)C(C)(C)C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO2/c1-5(10(11,12)13)4-6-7(15)9(2,3)8(16)14-6/h5-6H,4H2,1-3H3,(H,14,16)/t5-,6+/m0/s1
InChIKeyFGAIQUBOQVNVPA-NTSWFWBYSA-N
MW286.59 g/mol
LogP2.48
Rot. Bonds2

About (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione

(5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione (PubChem CID 76764241) has the molecular formula C10H14Cl3NO2 and a molecular weight of 286.59 g/mol. Its IUPAC name is (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione
PubChem CID76764241
Molecular FormulaC10H14Cl3NO2
Molecular Weight286.59 g/mol
Exact Mass285.01
IUPAC Name(5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione
SMILESC[C@@H](C[C@H]1NC(=O)C(C)(C)C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO2/c1-5(10(11,12)13)4-6-7(15)9(2,3)8(16)14-6/h5-6H,4H2,1-3H3,(H,14,16)/t5-,6+/m0/s1
InChIKeyFGAIQUBOQVNVPA-NTSWFWBYSA-N
XLogP2.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione?
The IUPAC name of (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione (CID 76764241) is (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione.
What is the SMILES notation for (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione?
The canonical SMILES for (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione is C[C@@H](C[C@H]1NC(=O)C(C)(C)C1=O)C(Cl)(Cl)Cl.
What is the InChIKey of (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione?
The InChIKey is FGAIQUBOQVNVPA-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H14Cl3NO2/c1-5(10(11,12)13)4-6-7(15)9(2,3)8(16)14-6/h5-6H,4H2,1-3H3,(H,14,16)/t5-,6+/m0/s1.
What are the key properties of (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione?
(5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione has a molecular weight of 286.59 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 76764241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).