tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate

C19H26FN3O4 — CID 67586530

IUPACtert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
SMILESCOCCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1C#N
InChIInChI=1S/C19H26FN3O4/c1-19(2,3)27-18(24)23-7-5-22(6-8-23)16-12-17(26-10-9-25-4)14(13-21)11-15(16)20/h11-12H,5-10H2,1-4H3
InChIKeyXPCOZMNCCIIFPU-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 67586530) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
PubChem CID67586530
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Nametert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
SMILESCOCCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1C#N
InChIInChI=1S/C19H26FN3O4/c1-19(2,3)27-18(24)23-7-5-22(6-8-23)16-12-17(26-10-9-25-4)14(13-21)11-15(16)20/h11-12H,5-10H2,1-4H3
InChIKeyXPCOZMNCCIIFPU-UHFFFAOYSA-N
XLogP2.78
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]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

Related Compounds

Ammonium, (3-hydroxy-p-tolyl)trimethyl-, iodide, 1-piperidinecarboxylate
CID 46984
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 71657618
t-Butyl 4-[3-(2-fluoroethoxy)phenyl]piperazine-1-carboxylate
CID 44179856
2-(4-Fluorophenyl)-3-[2-methoxy-4-(4-morpholinyl)phenyl]acrylonitrile
CID 976441
Ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate
CID 10184682
4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile
CID 14626607
4-(3,4-Dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile
CID 15022314
Tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 20785667
Tert-butyl 4-[2-fluoro-5-(2-hydroxy-2-methylpropoxy)phenyl]piperazine-1-carboxylate
CID 20785681
Tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 20785717
Tert-butyl 4-[5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]piperazine-1-carboxylate
CID 20785718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate (CID 67586530) is tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate is COCCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1C#N.
What is the InChIKey of tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is XPCOZMNCCIIFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-19(2,3)27-18(24)23-7-5-22(6-8-23)16-12-17(26-10-9-25-4)14(13-21)11-15(16)20/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67586530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).