tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane

C39H46FN2O5P — CID 159909427

IUPACtert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane
SMILESCCOC(=O)c1ccc(OCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H31FN2O5.C18H15P/c1-5-27-19(25)16-7-8-18(17(22)15-16)28-14-6-9-23-10-12-24(13-11-23)20(26)29-21(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h7-8,15H,5-6,9-14H2,1-4H3;1-15H
InChIKeyNWZLBDQIUNLBED-UHFFFAOYSA-N
MW672.78 g/mol
LogP6.77
Rot. Bonds10

About tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane

tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane (PubChem CID 159909427) has the molecular formula C39H46FN2O5P and a molecular weight of 672.78 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane
PubChem CID159909427
Molecular FormulaC39H46FN2O5P
Molecular Weight672.78 g/mol
Exact Mass672.31
IUPAC Nametert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane
SMILESCCOC(=O)c1ccc(OCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H31FN2O5.C18H15P/c1-5-27-19(25)16-7-8-18(17(22)15-16)28-14-6-9-23-10-12-24(13-11-23)20(26)29-21(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h7-8,15H,5-6,9-14H2,1-4H3;1-15H
InChIKeyNWZLBDQIUNLBED-UHFFFAOYSA-N
XLogP6.77
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane 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

ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223682
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate
CID 18540190
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate
CID 170983995
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane?
The IUPAC name of tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane (CID 159909427) is tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane.
What is the SMILES notation for tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane?
The canonical SMILES for tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane is CCOC(=O)c1ccc(OCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane?
The InChIKey is NWZLBDQIUNLBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O5.C18H15P/c1-5-27-19(25)16-7-8-18(17(22)15-16)28-14-6-9-23-10-12-24(13-11-23)20(26)29-21(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h7-8,15H,5-6,9-14H2,1-4H3;1-15H.
What are the key properties of tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane?
tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane has a molecular weight of 672.78 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-ethoxycarbonyl-2-fluorophenoxy)propyl]piperazine-1-carboxylate;triphenylphosphane is sourced from PubChem (CID 159909427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).