1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate

C21H26ClF3N2O5 — CID 146465182

IUPAC1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)ON(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)C1
InChIInChI=1S/C21H26ClF3N2O5/c1-19(2,3)31-18(30)26-10-9-20(4,13-26)17(29)32-27(16(28)11-22)12-14-5-7-15(8-6-14)21(23,24)25/h5-8H,9-13H2,1-4H3
InChIKeyFVYKZDUHWXVGCE-UHFFFAOYSA-N
MW478.90 g/mol
LogP4.38
Rot. Bonds4

About 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate (PubChem CID 146465182) has the molecular formula C21H26ClF3N2O5 and a molecular weight of 478.90 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate
PubChem CID146465182
Molecular FormulaC21H26ClF3N2O5
Molecular Weight478.90 g/mol
Exact Mass478.15
IUPAC Name1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)ON(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)C1
InChIInChI=1S/C21H26ClF3N2O5/c1-19(2,3)31-18(30)26-10-9-20(4,13-26)17(29)32-27(16(28)11-22)12-14-5-7-15(8-6-14)21(23,24)25/h5-8H,9-13H2,1-4H3
InChIKeyFVYKZDUHWXVGCE-UHFFFAOYSA-N
XLogP4.38
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
CID 146425858
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate
CID 146435031
tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate
CID 171093124
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 174333394
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate (CID 146465182) is 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)ON(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate?
The InChIKey is FVYKZDUHWXVGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O5/c1-19(2,3)31-18(30)26-10-9-20(4,13-26)17(29)32-27(16(28)11-22)12-14-5-7-15(8-6-14)21(23,24)25/h5-8H,9-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate has a molecular weight of 478.90 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 146465182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).