1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate

C15H26N2O5 — CID 166439519

IUPAC1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate
SMILESCCCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-6-7-12(18)17-9-8-16(10-11(17)13(19)21-5)14(20)22-15(2,3)4/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyPAALIWYXYNAMCN-NSHDSACASA-N
MW314.38 g/mol
LogP1.41
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate (PubChem CID 166439519) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate
PubChem CID166439519
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate
SMILESCCCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-6-7-12(18)17-9-8-16(10-11(17)13(19)21-5)14(20)22-15(2,3)4/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyPAALIWYXYNAMCN-NSHDSACASA-N
XLogP1.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate (CID 166439519) is 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate is CCCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate?
The InChIKey is PAALIWYXYNAMCN-NSHDSACASA-N. The full InChI is InChI=1S/C15H26N2O5/c1-6-7-12(18)17-9-8-16(10-11(17)13(19)21-5)14(20)22-15(2,3)4/h11H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate has a molecular weight of 314.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 166439519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).