methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate

C9H12F3NO3 — CID 132561679

IUPACmethyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(F)(F)F)CN1C(C)=O
InChIInChI=1S/C9H12F3NO3/c1-5(14)13-4-6(9(10,11)12)3-7(13)8(15)16-2/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyVRWXTOZQGWCEAQ-RNFRBKRXSA-N
MW239.19 g/mol
LogP0.96
Rot. Bonds1

About methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 132561679) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID132561679
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Namemethyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(F)(F)F)CN1C(C)=O
InChIInChI=1S/C9H12F3NO3/c1-5(14)13-4-6(9(10,11)12)3-7(13)8(15)16-2/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyVRWXTOZQGWCEAQ-RNFRBKRXSA-N
XLogP0.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 132561679) is methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](C(F)(F)F)CN1C(C)=O.
What is the InChIKey of methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is VRWXTOZQGWCEAQ-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-5(14)13-4-6(9(10,11)12)3-7(13)8(15)16-2/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 132561679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).