methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C11H18F3NO2 — CID 134862802

IUPACmethyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(F)(F)F)CCN1C(C)(C)C
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)15-6-5-7(11(12,13)14)8(15)9(16)17-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyLTOBRDMWECZVIE-YUMQZZPRSA-N
MW253.26 g/mol
LogP2.21
Rot. Bonds1

About methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 134862802) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID134862802
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Namemethyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(F)(F)F)CCN1C(C)(C)C
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)15-6-5-7(11(12,13)14)8(15)9(16)17-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyLTOBRDMWECZVIE-YUMQZZPRSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 134862802) is methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](C(F)(F)F)CCN1C(C)(C)C.
What is the InChIKey of methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is LTOBRDMWECZVIE-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-10(2,3)15-6-5-7(11(12,13)14)8(15)9(16)17-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134862802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).