4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine

C14H23F3N2O2 — CID 138552884

IUPAC4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
SMILESCOC(OCC(F)(F)F)N1CCC[C@H]1C1=CCN(C)CC1
InChIInChI=1S/C14H23F3N2O2/c1-18-8-5-11(6-9-18)12-4-3-7-19(12)13(20-2)21-10-14(15,16)17/h5,12-13H,3-4,6-10H2,1-2H3/t12-,13?/m0/s1
InChIKeyYXJWTXVLFNCQQT-UEWDXFNNSA-N
MW308.34 g/mol
LogP2.22
Rot. Bonds5

About 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine

4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 138552884) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
PubChem CID138552884
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
SMILESCOC(OCC(F)(F)F)N1CCC[C@H]1C1=CCN(C)CC1
InChIInChI=1S/C14H23F3N2O2/c1-18-8-5-11(6-9-18)12-4-3-7-19(12)13(20-2)21-10-14(15,16)17/h5,12-13H,3-4,6-10H2,1-2H3/t12-,13?/m0/s1
InChIKeyYXJWTXVLFNCQQT-UEWDXFNNSA-N
XLogP2.22
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine (CID 138552884) is 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine is COC(OCC(F)(F)F)N1CCC[C@H]1C1=CCN(C)CC1.
What is the InChIKey of 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is YXJWTXVLFNCQQT-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-18-8-5-11(6-9-18)12-4-3-7-19(12)13(20-2)21-10-14(15,16)17/h5,12-13H,3-4,6-10H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine?
4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 308.34 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[methoxy(2,2,2-trifluoroethoxy)methyl]pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 138552884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).