methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate

C7H10F3NO2 — CID 105450407

IUPACmethyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCNC1C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-13-6(12)4-2-3-11-5(4)7(8,9)10/h4-5,11H,2-3H2,1H3
InChIKeyZCLCABIJPFGKBB-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.70
Rot. Bonds1

About methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 105450407) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID105450407
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Namemethyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCNC1C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-13-6(12)4-2-3-11-5(4)7(8,9)10/h4-5,11H,2-3H2,1H3
InChIKeyZCLCABIJPFGKBB-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(trifluoromethyl)piperidine-3-carboxylate
CID 167740176
ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate
CID 178202342
methyl 2-ethyl-3-methylpiperidine-4-carboxylate
CID 83915229
methyl (2S,3S)-2-(3-methoxy-3-oxopropyl)pyrrolidine-3-carboxylate
CID 11769862
methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
CID 168976255
methyl (2R,3R)-2-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride
CID 122163643
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
methyl 3-fluoropiperidine-4-carboxylate
CID 72698267
methyl (3S,4R)-3-fluoropiperidine-4-carboxylate
CID 97289441
methyl 3-fluoropiperidine-4-carboxylate;hydrochloride
CID 84720949
methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
CID 167239486
methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate
CID 11195506

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 105450407) is methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate is COC(=O)C1CCNC1C(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is ZCLCABIJPFGKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-13-6(12)4-2-3-11-5(4)7(8,9)10/h4-5,11H,2-3H2,1H3.
What are the key properties of methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 197.16 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 105450407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).