tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C17H30F3N3O4 — CID 174641846

IUPACtert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H29N3O2.C2HF3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)12-13-4-6-16-7-5-13;3-2(4,5)1(6)7/h13,16H,4-12H2,1-3H3;(H,6,7)
InChIKeyPXICRCOOYTYULE-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 174641846) has the molecular formula C17H30F3N3O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID174641846
Molecular FormulaC17H30F3N3O4
Molecular Weight397.44 g/mol
Exact Mass397.22
IUPAC Nametert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H29N3O2.C2HF3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)12-13-4-6-16-7-5-13;3-2(4,5)1(6)7/h13,16H,4-12H2,1-3H3;(H,6,7)
InChIKeyPXICRCOOYTYULE-UHFFFAOYSA-N
XLogP2.17
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 174641846) is tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCN(CC2CCNCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is PXICRCOOYTYULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.C2HF3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)12-13-4-6-16-7-5-13;3-2(4,5)1(6)7/h13,16H,4-12H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 397.44 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174641846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).