tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate

C13H20ClF3N2O3 — CID 146109196

IUPACtert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CNC(=O)CCl)C(F)(F)F
InChIInChI=1S/C13H20ClF3N2O3/c1-11(2,3)22-10(21)19-6-4-5-12(19,13(15,16)17)8-18-9(20)7-14/h4-8H2,1-3H3,(H,18,20)
InChIKeyKKIBNYIONCUAAZ-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 146109196) has the molecular formula C13H20ClF3N2O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID146109196
Molecular FormulaC13H20ClF3N2O3
Molecular Weight344.76 g/mol
Exact Mass344.11
IUPAC Nametert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CNC(=O)CCl)C(F)(F)F
InChIInChI=1S/C13H20ClF3N2O3/c1-11(2,3)22-10(21)19-6-4-5-12(19,13(15,16)17)8-18-9(20)7-14/h4-8H2,1-3H3,(H,18,20)
InChIKeyKKIBNYIONCUAAZ-UHFFFAOYSA-N
XLogP2.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate
CID 124566654
tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
CID 146077061
2,2-dimethyl-1-[2-(methylaminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 115267110
ethyl 2-(methylaminomethyl)-2-(trifluoromethyl)piperidine-1-carboxylate
CID 115267203
tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
CID 86328278
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
CID 177311829
tert-butyl 1-oxa-8-azaspiro[3.4]octane-8-carboxylate
CID 71669234
tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 143508321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 146109196) is tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(CNC(=O)CCl)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is KKIBNYIONCUAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF3N2O3/c1-11(2,3)22-10(21)19-6-4-5-12(19,13(15,16)17)8-18-9(20)7-14/h4-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 344.76 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146109196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).