tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate

C20H29FN2O4 — CID 20785702

IUPACtert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C20H29FN2O4/c1-5-26-18(24)9-7-15-6-8-17(16(21)14-15)22-10-12-23(13-11-22)19(25)27-20(2,3)4/h6,8,14H,5,7,9-13H2,1-4H3
InChIKeyPXHPSCLVBCCLRT-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 20785702) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID20785702
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C20H29FN2O4/c1-5-26-18(24)9-7-15-6-8-17(16(21)14-15)22-10-12-23(13-11-22)19(25)27-20(2,3)4/h6,8,14H,5,7,9-13H2,1-4H3
InChIKeyPXHPSCLVBCCLRT-UHFFFAOYSA-N
XLogP3.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]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-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate (CID 20785702) is tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate is CCOC(=O)CCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is PXHPSCLVBCCLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-5-26-18(24)9-7-15-6-8-17(16(21)14-15)22-10-12-23(13-11-22)19(25)27-20(2,3)4/h6,8,14H,5,7,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20785702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).