1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate

C17H21F3N2O5 — CID 124522604

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21F3N2O5/c1-16(2,3)27-15(24)22-9-11(7-12(22)14(23)25-4)26-13-6-5-10(8-21-13)17(18,19)20/h5-6,8,11-12H,7,9H2,1-4H3/t11-,12-/m0/s1
InChIKeyFMFQYXXSVMPTKJ-RYUDHWBXSA-N
MW390.36 g/mol
LogP3.03
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 124522604) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
PubChem CID124522604
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21F3N2O5/c1-16(2,3)27-15(24)22-9-11(7-12(22)14(23)25-4)26-13-6-5-10(8-21-13)17(18,19)20/h5-6,8,11-12H,7,9H2,1-4H3/t11-,12-/m0/s1
InChIKeyFMFQYXXSVMPTKJ-RYUDHWBXSA-N
XLogP3.03
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 175576210
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 74349786
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 142505563
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 178165179
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 67396545
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate (CID 124522604) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cn2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is FMFQYXXSVMPTKJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21F3N2O5/c1-16(2,3)27-15(24)22-9-11(7-12(22)14(23)25-4)26-13-6-5-10(8-21-13)17(18,19)20/h5-6,8,11-12H,7,9H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 390.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 124522604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).