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

C9H14N2O2 — CID 45099837

IUPAC(3S,6R)-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+/m0/s1
InChIKeyZAKWKBMCCAHXII-NKWVEPMBSA-N
MW182.22 g/mol
LogP-0.09
Rot. Bonds2

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

(3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 45099837) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione
PubChem CID45099837
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3S,6R)-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+/m0/s1
InChIKeyZAKWKBMCCAHXII-NKWVEPMBSA-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'}

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

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Related Compounds

2-(piperazin-1-yl)-N-(prop-2-en-1-yl)acetamide
CID 8893273
N-allyl-4-methyl-piperazine-1-carboxyamide
CID 3229441
3-Methyl-1-(prop-2-en-1-yl)piperazin-2-one
CID 20099299
2-(4-methylpiperazin-1-yl)-N-prop-2-enylpropanamide
CID 3229462
1-(2,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 64979937
(6S)-6-methyl-1-propan-2-ylpiperazine-2,5-dione
CID 101804023
2-[acetyl(propan-2-yl)amino]-N-prop-2-enylacetamide
CID 113158100
N-methyl-2-piperazin-1-ylbut-3-enamide
CID 176431723
N-prop-2-enyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide
CID 60416257
(2S)-1-prop-2-enyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 101340082
N,N-bis(prop-2-enyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 110280320
N-allyl-N'-[3-(dimethylamino)propyl]ethanediamide
CID 2206810

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione (CID 45099837) is (3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3S,6R)-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 (3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is ZAKWKBMCCAHXII-NKWVEPMBSA-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+/m0/s1.
What are the key properties of (3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione?
(3S,6R)-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 (3S,6R)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 45099837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).