2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate

C13H19F3N2O2 — CID 130357112

IUPAC2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
SMILESCN1CC=C([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O2/c1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16/h4,11H,2-3,5-9H2,1H3/t11-/m0/s1
InChIKeyZDBOOVBNTOSLJE-NSHDSACASA-N
MW292.30 g/mol
LogP2.41
Rot. Bonds2

About 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 130357112) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
PubChem CID130357112
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
SMILESCN1CC=C([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O2/c1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16/h4,11H,2-3,5-9H2,1H3/t11-/m0/s1
InChIKeyZDBOOVBNTOSLJE-NSHDSACASA-N
XLogP2.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate (CID 130357112) is 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate is CN1CC=C([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZDBOOVBNTOSLJE-NSHDSACASA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16/h4,11H,2-3,5-9H2,1H3/t11-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 292.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130357112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).