3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione

C15H21N3O2 — CID 114702110

IUPAC3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
SMILESCc1cnccc1CN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C15H21N3O2/c1-10-7-16-6-5-11(10)8-18-9-12(19)17-13(14(18)20)15(2,3)4/h5-7,13H,8-9H2,1-4H3,(H,17,19)
InChIKeyXTCMGJPNMJUXQC-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.26
Rot. Bonds2

About 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione

3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione (PubChem CID 114702110) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
PubChem CID114702110
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
SMILESCc1cnccc1CN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C15H21N3O2/c1-10-7-16-6-5-11(10)8-18-9-12(19)17-13(14(18)20)15(2,3)4/h5-7,13H,8-9H2,1-4H3,(H,17,19)
InChIKeyXTCMGJPNMJUXQC-UHFFFAOYSA-N
XLogP1.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione (CID 114702110) is 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione is Cc1cnccc1CN1CC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione?
The InChIKey is XTCMGJPNMJUXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-7-16-6-5-11(10)8-18-9-12(19)17-13(14(18)20)15(2,3)4/h5-7,13H,8-9H2,1-4H3,(H,17,19).
What are the key properties of 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione?
3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione has a molecular weight of 275.35 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 114702110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).