methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate

C12H21N3O4 — CID 65474799

IUPACmethyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCNC(=O)C1(C)C)NC(C)=O
InChIInChI=1S/C12H21N3O4/c1-8(16)14-9(10(17)19-4)7-15-6-5-13-11(18)12(15,2)3/h9H,5-7H2,1-4H3,(H,13,18)(H,14,16)
InChIKeyJNEVNLSILNRIRV-UHFFFAOYSA-N
MW271.32 g/mol
LogP-1.13
Rot. Bonds4

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

methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate (PubChem CID 65474799) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate
PubChem CID65474799
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Namemethyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCNC(=O)C1(C)C)NC(C)=O
InChIInChI=1S/C12H21N3O4/c1-8(16)14-9(10(17)19-4)7-15-6-5-13-11(18)12(15,2)3/h9H,5-7H2,1-4H3,(H,13,18)(H,14,16)
InChIKeyJNEVNLSILNRIRV-UHFFFAOYSA-N
XLogP-1.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate (CID 65474799) is methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate is COC(=O)C(CN1CCNC(=O)C1(C)C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate?
The InChIKey is JNEVNLSILNRIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8(16)14-9(10(17)19-4)7-15-6-5-13-11(18)12(15,2)3/h9H,5-7H2,1-4H3,(H,13,18)(H,14,16).
What are the key properties of methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate?
methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate has a molecular weight of 271.32 g/mol, XLogP of -1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate is sourced from PubChem (CID 65474799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).