tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C22H30F3N3O4 — CID 175186717

IUPACtert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(OC(=O)[C@@H]3CCCN3)c2)CC1
InChIInChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(30)28-11-9-27(10-12-28)14-15-6-7-16(22(23,24)25)18(13-15)31-19(29)17-5-4-8-26-17/h6-7,13,17,26H,4-5,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeyRNIOPUHXEUUKEJ-KRWDZBQOSA-N
MW457.49 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 175186717) has the molecular formula C22H30F3N3O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID175186717
Molecular FormulaC22H30F3N3O4
Molecular Weight457.49 g/mol
Exact Mass457.22
IUPAC Nametert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(OC(=O)[C@@H]3CCCN3)c2)CC1
InChIInChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(30)28-11-9-27(10-12-28)14-15-6-7-16(22(23,24)25)18(13-15)31-19(29)17-5-4-8-26-17/h6-7,13,17,26H,4-5,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeyRNIOPUHXEUUKEJ-KRWDZBQOSA-N
XLogP3.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]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

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 159764527
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
CID 158226467
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 135332237
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 175186717) is tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(OC(=O)[C@@H]3CCCN3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RNIOPUHXEUUKEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(30)28-11-9-27(10-12-28)14-15-6-7-16(22(23,24)25)18(13-15)31-19(29)17-5-4-8-26-17/h6-7,13,17,26H,4-5,8-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 175186717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).