tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid

C17H29F5N4O4 — CID 118256147

IUPACtert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=C(O)N1CCN(CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H18N2O2.C8H11F5N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7(10,8(11,12)13)5-14-1-3-15(4-2-14)6(16)17/h10H,4-7H2,1-3H3;1-5H2,(H,16,17)
InChIKeyGQKNZRGHXJLGDQ-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid

tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid (PubChem CID 118256147) has the molecular formula C17H29F5N4O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid
PubChem CID118256147
Molecular FormulaC17H29F5N4O4
Molecular Weight448.43 g/mol
Exact Mass448.21
IUPAC Nametert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=C(O)N1CCN(CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H18N2O2.C8H11F5N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7(10,8(11,12)13)5-14-1-3-15(4-2-14)6(16)17/h10H,4-7H2,1-3H3;1-5H2,(H,16,17)
InChIKeyGQKNZRGHXJLGDQ-UHFFFAOYSA-N
XLogP2.31
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid?
The IUPAC name of tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid (CID 118256147) is tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCNCC1.O=C(O)N1CCN(CC(F)(F)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid?
The InChIKey is GQKNZRGHXJLGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C8H11F5N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7(10,8(11,12)13)5-14-1-3-15(4-2-14)6(16)17/h10H,4-7H2,1-3H3;1-5H2,(H,16,17).
What are the key properties of tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid?
tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 118256147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).