methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate

C13H24N2O3 — CID 18682369

IUPACmethyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCNC(CC(C)C)C1=O
InChIInChI=1S/C13H24N2O3/c1-9(2)7-11-13(17)15(6-5-14-11)10(3)8-12(16)18-4/h9-11,14H,5-8H2,1-4H3
InChIKeySSRSKEIGDLQCKU-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.78
Rot. Bonds5

About methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate

methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate (PubChem CID 18682369) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate
PubChem CID18682369
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCNC(CC(C)C)C1=O
InChIInChI=1S/C13H24N2O3/c1-9(2)7-11-13(17)15(6-5-14-11)10(3)8-12(16)18-4/h9-11,14H,5-8H2,1-4H3
InChIKeySSRSKEIGDLQCKU-UHFFFAOYSA-N
XLogP0.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate?
The IUPAC name of methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate (CID 18682369) is methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate.
What is the SMILES notation for methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate?
The canonical SMILES for methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate is COC(=O)CC(C)N1CCNC(CC(C)C)C1=O.
What is the InChIKey of methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate?
The InChIKey is SSRSKEIGDLQCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)7-11-13(17)15(6-5-14-11)10(3)8-12(16)18-4/h9-11,14H,5-8H2,1-4H3.
What are the key properties of methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate?
methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate has a molecular weight of 256.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]butanoate is sourced from PubChem (CID 18682369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).