tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C13H18F3NO3 — CID 156539636

IUPACtert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(C2CC2)(C(F)(F)F)C1
InChIInChI=1S/C13H18F3NO3/c1-11(2,3)20-10(19)17-6-9(18)12(7-17,8-4-5-8)13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyXJEHEBHPDLRTDU-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 156539636) has the molecular formula C13H18F3NO3 and a molecular weight of 293.28 g/mol. Its IUPAC name is tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID156539636
Molecular FormulaC13H18F3NO3
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Nametert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(C2CC2)(C(F)(F)F)C1
InChIInChI=1S/C13H18F3NO3/c1-11(2,3)20-10(19)17-6-9(18)12(7-17,8-4-5-8)13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyXJEHEBHPDLRTDU-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
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tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
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tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
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CID 82387927
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
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CID 162493694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 156539636) is tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C(C2CC2)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is XJEHEBHPDLRTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-11(2,3)20-10(19)17-6-9(18)12(7-17,8-4-5-8)13(14,15)16/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 156539636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).