tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate

C22H34FN3O4 — CID 58786748

IUPACtert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N(CC)CC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34FN3O4/c1-6-24(20(27)29-7-2)16-19(17-10-8-9-11-18(17)23)25-12-14-26(15-13-25)21(28)30-22(3,4)5/h8-11,19H,6-7,12-16H2,1-5H3
InChIKeyMZBYZDWVTHSRSE-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate (PubChem CID 58786748) has the molecular formula C22H34FN3O4 and a molecular weight of 423.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
PubChem CID58786748
Molecular FormulaC22H34FN3O4
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Nametert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N(CC)CC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34FN3O4/c1-6-24(20(27)29-7-2)16-19(17-10-8-9-11-18(17)23)25-12-14-26(15-13-25)21(28)30-22(3,4)5/h8-11,19H,6-7,12-16H2,1-5H3
InChIKeyMZBYZDWVTHSRSE-UHFFFAOYSA-N
XLogP3.90
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate (CID 58786748) is tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate is CCOC(=O)N(CC)CC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is MZBYZDWVTHSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O4/c1-6-24(20(27)29-7-2)16-19(17-10-8-9-11-18(17)23)25-12-14-26(15-13-25)21(28)30-22(3,4)5/h8-11,19H,6-7,12-16H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58786748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).