(3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione

C9H14N2O2 — CID 54536912

IUPAC(3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCN1C(=O)[C@@H](C)NC(=O)[C@@H]1C
InChIInChI=1S/C9H14N2O2/c1-4-5-11-7(3)8(12)10-6(2)9(11)13/h4,6-7H,1,5H2,2-3H3,(H,10,12)/t6-,7+/m1/s1
InChIKeyZAKWKBMCCAHXII-RQJHMYQMSA-N
MW182.22 g/mol
LogP-0.09
Rot. Bonds2

About (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione

(3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 54536912) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione
PubChem CID54536912
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCN1C(=O)[C@@H](C)NC(=O)[C@@H]1C
InChIInChI=1S/C9H14N2O2/c1-4-5-11-7(3)8(12)10-6(2)9(11)13/h4,6-7H,1,5H2,2-3H3,(H,10,12)/t6-,7+/m1/s1
InChIKeyZAKWKBMCCAHXII-RQJHMYQMSA-N
XLogP-0.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione (CID 54536912) is (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione is C=CCN1C(=O)[C@@H](C)NC(=O)[C@@H]1C.
What is the InChIKey of (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is ZAKWKBMCCAHXII-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-5-11-7(3)8(12)10-6(2)9(11)13/h4,6-7H,1,5H2,2-3H3,(H,10,12)/t6-,7+/m1/s1.
What are the key properties of (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione?
(3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 54536912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).