1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate

C14H25N3O4 — CID 171506198

IUPAC1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C1CNC1
InChIInChI=1S/C14H25N3O4/c1-14(2,3)21-13(19)16-5-6-17(10-7-15-8-10)11(9-16)12(18)20-4/h10-11,15H,5-9H2,1-4H3
InChIKeyUMMLJLBWVCNHDF-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.05
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate (PubChem CID 171506198) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
PubChem CID171506198
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C1CNC1
InChIInChI=1S/C14H25N3O4/c1-14(2,3)21-13(19)16-5-6-17(10-7-15-8-10)11(9-16)12(18)20-4/h10-11,15H,5-9H2,1-4H3
InChIKeyUMMLJLBWVCNHDF-UHFFFAOYSA-N
XLogP0.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate (CID 171506198) is 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C1CNC1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate?
The InChIKey is UMMLJLBWVCNHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-14(2,3)21-13(19)16-5-6-17(10-7-15-8-10)11(9-16)12(18)20-4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate is sourced from PubChem (CID 171506198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).