2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate

C16H29FN3O2- — CID 86644806

IUPAC2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)C1CC(N2CCN(CCF)CC2)CCN1C(=O)[O-]
InChIInChI=1S/C16H30FN3O2/c1-16(2,3)14-12-13(4-6-20(14)15(21)22)19-10-8-18(7-5-17)9-11-19/h13-14H,4-12H2,1-3H3,(H,21,22)/p-1
InChIKeyNAAFXOVYXOTQGW-UHFFFAOYSA-M
MW314.43 g/mol
LogP0.80
Rot. Bonds3

About 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate

2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 86644806) has the molecular formula C16H29FN3O2- and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID86644806
Molecular FormulaC16H29FN3O2-
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)C1CC(N2CCN(CCF)CC2)CCN1C(=O)[O-]
InChIInChI=1S/C16H30FN3O2/c1-16(2,3)14-12-13(4-6-20(14)15(21)22)19-10-8-18(7-5-17)9-11-19/h13-14H,4-12H2,1-3H3,(H,21,22)/p-1
InChIKeyNAAFXOVYXOTQGW-UHFFFAOYSA-M
XLogP0.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate (CID 86644806) is 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)C1CC(N2CCN(CCF)CC2)CCN1C(=O)[O-].
What is the InChIKey of 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is NAAFXOVYXOTQGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30FN3O2/c1-16(2,3)14-12-13(4-6-20(14)15(21)22)19-10-8-18(7-5-17)9-11-19/h13-14H,4-12H2,1-3H3,(H,21,22)/p-1.
What are the key properties of 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate?
2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86644806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).