tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate

C18H27FN2O3 — CID 59470532

IUPACtert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(COCCF)cc2)CC1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16-6-4-15(5-7-16)14-23-13-8-19/h4-7H,8-14H2,1-3H3
InChIKeyGXZRTUKFJBKUGE-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate (PubChem CID 59470532) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate
PubChem CID59470532
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(COCCF)cc2)CC1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16-6-4-15(5-7-16)14-23-13-8-19/h4-7H,8-14H2,1-3H3
InChIKeyGXZRTUKFJBKUGE-UHFFFAOYSA-N
XLogP3.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate (CID 59470532) is tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(COCCF)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is GXZRTUKFJBKUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16-6-4-15(5-7-16)14-23-13-8-19/h4-7H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoroethoxymethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59470532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).