3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate

C11H20N2O3 — CID 42579294

IUPAC3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)C[C@@H]1NCCNC1=O
InChIInChI=1S/C11H20N2O3/c1-8(2)3-6-16-10(14)7-9-11(15)13-5-4-12-9/h8-9,12H,3-7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyOUOFXRBOCHZNSL-VIFPVBQESA-N
MW228.29 g/mol
LogP0.05
Rot. Bonds5

About 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate (PubChem CID 42579294) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
PubChem CID42579294
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)C[C@@H]1NCCNC1=O
InChIInChI=1S/C11H20N2O3/c1-8(2)3-6-16-10(14)7-9-11(15)13-5-4-12-9/h8-9,12H,3-7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyOUOFXRBOCHZNSL-VIFPVBQESA-N
XLogP0.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate (CID 42579294) is 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate is CC(C)CCOC(=O)C[C@@H]1NCCNC1=O.
What is the InChIKey of 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate?
The InChIKey is OUOFXRBOCHZNSL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(2)3-6-16-10(14)7-9-11(15)13-5-4-12-9/h8-9,12H,3-7H2,1-2H3,(H,13,15)/t9-/m0/s1.
What are the key properties of 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate has a molecular weight of 228.29 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 42579294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).