(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione

C14H21Cl3N2O2 — CID 135574497

IUPAC(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
SMILESC[C@H](CCl)C[C@H]1C(=O)N(C)/C(=C/[C@@H](C)C(Cl)Cl)C(=O)N1C
InChIInChI=1S/C14H21Cl3N2O2/c1-8(7-15)5-10-13(20)19(4)11(14(21)18(10)3)6-9(2)12(16)17/h6,8-10,12H,5,7H2,1-4H3/b11-6+/t8-,9+,10-/m0/s1
InChIKeyGKYGSNSRYKQYTK-JYWYSSHUSA-N
MW355.69 g/mol
LogP2.87
Rot. Bonds5

About (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione

(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione (PubChem CID 135574497) has the molecular formula C14H21Cl3N2O2 and a molecular weight of 355.69 g/mol. Its IUPAC name is (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
PubChem CID135574497
Molecular FormulaC14H21Cl3N2O2
Molecular Weight355.69 g/mol
Exact Mass354.07
IUPAC Name(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
SMILESC[C@H](CCl)C[C@H]1C(=O)N(C)/C(=C/[C@@H](C)C(Cl)Cl)C(=O)N1C
InChIInChI=1S/C14H21Cl3N2O2/c1-8(7-15)5-10-13(20)19(4)11(14(21)18(10)3)6-9(2)12(16)17/h6,8-10,12H,5,7H2,1-4H3/b11-6+/t8-,9+,10-/m0/s1
InChIKeyGKYGSNSRYKQYTK-JYWYSSHUSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 10760689
(6Z)-3-[(2S)-3,3-dichloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 45140277
3-(3,3-dichloro-2-methylpropyl)-6-(3,3-dichloro-2-methylpropylidene)-1,4-dimethylpiperazine-2,5-dione
CID 73192482
3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 75097039
(3S,6Z)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
CID 135840158
3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione
CID 73175243
(3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
CID 159415262
(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
CID 10598334
(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 68519887
(3R,6R)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2R)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
CID 162936985
(3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 143943105
bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 158548096

Frequently Asked Questions

What is the IUPAC name of (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione (CID 135574497) is (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione is C[C@H](CCl)C[C@H]1C(=O)N(C)/C(=C/[C@@H](C)C(Cl)Cl)C(=O)N1C.
What is the InChIKey of (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is GKYGSNSRYKQYTK-JYWYSSHUSA-N. The full InChI is InChI=1S/C14H21Cl3N2O2/c1-8(7-15)5-10-13(20)19(4)11(14(21)18(10)3)6-9(2)12(16)17/h6,8-10,12H,5,7H2,1-4H3/b11-6+/t8-,9+,10-/m0/s1.
What are the key properties of (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione?
(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 355.69 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 135574497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).