4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione

C11H17N3O4 — CID 66082926

IUPAC4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione
SMILESNCC1(C(=O)N2CC(=O)NC(=O)C2)CCOCC1
InChIInChI=1S/C11H17N3O4/c12-7-11(1-3-18-4-2-11)10(17)14-5-8(15)13-9(16)6-14/h1-7,12H2,(H,13,15,16)
InChIKeyDQACNKRMKFOPKM-UHFFFAOYSA-N
MW255.27 g/mol
LogP-1.77
Rot. Bonds2

About 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione

4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione (PubChem CID 66082926) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione
PubChem CID66082926
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione
SMILESNCC1(C(=O)N2CC(=O)NC(=O)C2)CCOCC1
InChIInChI=1S/C11H17N3O4/c12-7-11(1-3-18-4-2-11)10(17)14-5-8(15)13-9(16)6-14/h1-7,12H2,(H,13,15,16)
InChIKeyDQACNKRMKFOPKM-UHFFFAOYSA-N
XLogP-1.77
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione (CID 66082926) is 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione is NCC1(C(=O)N2CC(=O)NC(=O)C2)CCOCC1.
What is the InChIKey of 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione?
The InChIKey is DQACNKRMKFOPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c12-7-11(1-3-18-4-2-11)10(17)14-5-8(15)13-9(16)6-14/h1-7,12H2,(H,13,15,16).
What are the key properties of 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione?
4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione has a molecular weight of 255.27 g/mol, XLogP of -1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)oxane-4-carbonyl]piperazine-2,6-dione is sourced from PubChem (CID 66082926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).