4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide

C12H21N3O4 — CID 77433615

IUPAC4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C)CC(C)O)C(=O)C1=O
InChIInChI=1S/C12H21N3O4/c1-4-14-5-6-15(11(18)10(14)17)12(19)13-8(2)7-9(3)16/h8-9,16H,4-7H2,1-3H3,(H,13,19)
InChIKeyWMPRIJCYWOTSMF-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.45
Rot. Bonds4

About 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide (PubChem CID 77433615) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide
PubChem CID77433615
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C)CC(C)O)C(=O)C1=O
InChIInChI=1S/C12H21N3O4/c1-4-14-5-6-15(11(18)10(14)17)12(19)13-8(2)7-9(3)16/h8-9,16H,4-7H2,1-3H3,(H,13,19)
InChIKeyWMPRIJCYWOTSMF-UHFFFAOYSA-N
XLogP-0.45
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide (CID 77433615) is 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C)CC(C)O)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is WMPRIJCYWOTSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-14-5-6-15(11(18)10(14)17)12(19)13-8(2)7-9(3)16/h8-9,16H,4-7H2,1-3H3,(H,13,19).
What are the key properties of 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 271.32 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(4-hydroxypentan-2-yl)-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 77433615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).