tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C16H21F3N2O3 — CID 21309665

IUPACtert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-6-4-5-12(21)10-23-13-7-11(8-20-9-13)16(17,18)19/h7-9,12H,4-6,10H2,1-3H3/t12-/m0/s1
InChIKeyKTFPTCDRIMXKKN-LBPRGKRZSA-N
MW346.35 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 21309665) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID21309665
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Nametert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-6-4-5-12(21)10-23-13-7-11(8-20-9-13)16(17,18)19/h7-9,12H,4-6,10H2,1-3H3/t12-/m0/s1
InChIKeyKTFPTCDRIMXKKN-LBPRGKRZSA-N
XLogP3.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 21309665) is tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is KTFPTCDRIMXKKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-6-4-5-12(21)10-23-13-7-11(8-20-9-13)16(17,18)19/h7-9,12H,4-6,10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21309665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).