ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

C17H19ClFN3O4 — CID 51853763

IUPACethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C17H19ClFN3O4/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14-10-13(20-26-14)15-11(18)4-3-5-12(15)19/h3-5,14H,2,6-10H2,1H3/t14-/m1/s1
InChIKeyQYFZEXHYAOUIPA-CQSZACIVSA-N
MW383.81 g/mol
LogP2.27
Rot. Bonds3

About ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 51853763) has the molecular formula C17H19ClFN3O4 and a molecular weight of 383.81 g/mol. Its IUPAC name is ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID51853763
Molecular FormulaC17H19ClFN3O4
Molecular Weight383.81 g/mol
Exact Mass383.10
IUPAC Nameethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C17H19ClFN3O4/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14-10-13(20-26-14)15-11(18)4-3-5-12(15)19/h3-5,14H,2,6-10H2,1H3/t14-/m1/s1
InChIKeyQYFZEXHYAOUIPA-CQSZACIVSA-N
XLogP2.27
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]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 ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (CID 51853763) is ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)CC1.
What is the InChIKey of ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is QYFZEXHYAOUIPA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19ClFN3O4/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14-10-13(20-26-14)15-11(18)4-3-5-12(15)19/h3-5,14H,2,6-10H2,1H3/t14-/m1/s1.
What are the key properties of ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 383.81 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 51853763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).