2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate

C8H12F3NO2 — CID 62734498

IUPAC2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-6-2-3-12(4-6)7(13)14-5-8(9,10)11/h6H,2-5H2,1H3
InChIKeyAPBCVLAARVHVTC-UHFFFAOYSA-N
MW211.18 g/mol
LogP2.03
Rot. Bonds1

About 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate

2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate (PubChem CID 62734498) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
PubChem CID62734498
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-6-2-3-12(4-6)7(13)14-5-8(9,10)11/h6H,2-5H2,1H3
InChIKeyAPBCVLAARVHVTC-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate (CID 62734498) is 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate is CC1CCN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate?
The InChIKey is APBCVLAARVHVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6-2-3-12(4-6)7(13)14-5-8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate has a molecular weight of 211.18 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 62734498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).