methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate

C11H20N2O3 — CID 18682367

IUPACmethyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCNC(C)(C)C1=O
InChIInChI=1S/C11H20N2O3/c1-8(7-9(14)16-4)13-6-5-12-11(2,3)10(13)15/h8,12H,5-7H2,1-4H3
InChIKeyCUWQNNPEBAUWTJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.15
Rot. Bonds3

About methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate

methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate (PubChem CID 18682367) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate
PubChem CID18682367
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCNC(C)(C)C1=O
InChIInChI=1S/C11H20N2O3/c1-8(7-9(14)16-4)13-6-5-12-11(2,3)10(13)15/h8,12H,5-7H2,1-4H3
InChIKeyCUWQNNPEBAUWTJ-UHFFFAOYSA-N
XLogP0.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate?
The IUPAC name of methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate (CID 18682367) is methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate.
What is the SMILES notation for methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate?
The canonical SMILES for methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate is COC(=O)CC(C)N1CCNC(C)(C)C1=O.
What is the InChIKey of methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate?
The InChIKey is CUWQNNPEBAUWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(7-9(14)16-4)13-6-5-12-11(2,3)10(13)15/h8,12H,5-7H2,1-4H3.
What are the key properties of methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate?
methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate has a molecular weight of 228.29 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethyl-2-oxopiperazin-1-yl)butanoate is sourced from PubChem (CID 18682367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).