tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C15H27N3O2 — CID 126654502

IUPACtert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C1CCNCC1
InChIInChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-10-12-8-13(18)9-17(12)11-4-6-16-7-5-11/h11-13,16H,4-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyYCFPLGLLULRRKS-STQMWFEESA-N
MW281.40 g/mol
LogP1.43
Rot. Bonds1

About tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 126654502) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID126654502
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C1CCNCC1
InChIInChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-10-12-8-13(18)9-17(12)11-4-6-16-7-5-11/h11-13,16H,4-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyYCFPLGLLULRRKS-STQMWFEESA-N
XLogP1.43
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 126654502) is tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C1CCNCC1.
What is the InChIKey of tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YCFPLGLLULRRKS-STQMWFEESA-N. The full InChI is InChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-10-12-8-13(18)9-17(12)11-4-6-16-7-5-11/h11-13,16H,4-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-piperidin-4-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 126654502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).