methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate

C7H10F3NO2 — CID 72698830

IUPACmethyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CCCN1
InChIInChI=1S/C7H10F3NO2/c1-13-5(12)6(7(8,9)10)3-2-4-11-6/h11H,2-4H2,1H3/t6-/m0/s1
InChIKeyKVOUPHLGLMKEQJ-LURJTMIESA-N
MW197.16 g/mol
LogP0.84
Rot. Bonds1

About methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 72698830) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID72698830
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Namemethyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CCCN1
InChIInChI=1S/C7H10F3NO2/c1-13-5(12)6(7(8,9)10)3-2-4-11-6/h11H,2-4H2,1H3/t6-/m0/s1
InChIKeyKVOUPHLGLMKEQJ-LURJTMIESA-N
XLogP0.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 72698830) is methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(C(F)(F)F)CCCN1.
What is the InChIKey of methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is KVOUPHLGLMKEQJ-LURJTMIESA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-13-5(12)6(7(8,9)10)3-2-4-11-6/h11H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 197.16 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 72698830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).