tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate

C17H33N3O2 — CID 71875764

IUPACtert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate
SMILESCC(C)N1CCCC(N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H33N3O2/c1-14(2)20-8-6-7-15(13-20)18-9-11-19(12-10-18)16(21)22-17(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyKADANQGNGMSPQE-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate

tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate (PubChem CID 71875764) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate
PubChem CID71875764
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate
SMILESCC(C)N1CCCC(N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H33N3O2/c1-14(2)20-8-6-7-15(13-20)18-9-11-19(12-10-18)16(21)22-17(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyKADANQGNGMSPQE-UHFFFAOYSA-N
XLogP2.41
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate (CID 71875764) is tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate is CC(C)N1CCCC(N2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate?
The InChIKey is KADANQGNGMSPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-14(2)20-8-6-7-15(13-20)18-9-11-19(12-10-18)16(21)22-17(3,4)5/h14-15H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-propan-2-ylpiperidin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 71875764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).