3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione

C12H19N3O3 — CID 81134425

IUPAC3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)[C@H]1CCCNC1
InChIInChI=1S/C12H19N3O3/c1-2-9-11(17)14-10(16)7-15(9)12(18)8-4-3-5-13-6-8/h8-9,13H,2-7H2,1H3,(H,14,16,17)/t8-,9?/m0/s1
InChIKeyKNSOAKIGTUSSRB-IENPIDJESA-N
MW253.30 g/mol
LogP-0.75
Rot. Bonds2

About 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione

3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione (PubChem CID 81134425) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione
PubChem CID81134425
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)[C@H]1CCCNC1
InChIInChI=1S/C12H19N3O3/c1-2-9-11(17)14-10(16)7-15(9)12(18)8-4-3-5-13-6-8/h8-9,13H,2-7H2,1H3,(H,14,16,17)/t8-,9?/m0/s1
InChIKeyKNSOAKIGTUSSRB-IENPIDJESA-N
XLogP-0.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione (CID 81134425) is 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)[C@H]1CCCNC1.
What is the InChIKey of 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione?
The InChIKey is KNSOAKIGTUSSRB-IENPIDJESA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-9-11(17)14-10(16)7-15(9)12(18)8-4-3-5-13-6-8/h8-9,13H,2-7H2,1H3,(H,14,16,17)/t8-,9?/m0/s1.
What are the key properties of 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione?
3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione has a molecular weight of 253.30 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(3S)-piperidine-3-carbonyl]piperazine-2,6-dione is sourced from PubChem (CID 81134425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).