2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate

C15H10F5NO4 — CID 102183482

IUPAC2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC#CCOC(=O)N1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H10F5NO4/c1-2-6-24-15(23)21-5-3-4-7(21)14(22)25-13-11(19)9(17)8(16)10(18)12(13)20/h1,7H,3-6H2/t7-/m0/s1
InChIKeyBLWUGWUMIFMQCT-ZETCQYMHSA-N
MW363.24 g/mol
LogP2.52
Rot. Bonds3

About 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 102183482) has the molecular formula C15H10F5NO4 and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID102183482
Molecular FormulaC15H10F5NO4
Molecular Weight363.24 g/mol
Exact Mass363.05
IUPAC Name2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC#CCOC(=O)N1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H10F5NO4/c1-2-6-24-15(23)21-5-3-4-7(21)14(22)25-13-11(19)9(17)8(16)10(18)12(13)20/h1,7H,3-6H2/t7-/m0/s1
InChIKeyBLWUGWUMIFMQCT-ZETCQYMHSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
CID 91721202
2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724311
prop-2-ynyl 2-aminopyrrolidine-1-carboxylate
CID 175511332
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315
1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
CID 91724316
pentyl 1-(1-prop-2-ynoxycarbonylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxylate
CID 91721216
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 71175306
ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086
butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate
CID 14205741
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 102183482) is 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate is C#CCOC(=O)N1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is BLWUGWUMIFMQCT-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H10F5NO4/c1-2-6-24-15(23)21-5-3-4-7(21)14(22)25-13-11(19)9(17)8(16)10(18)12(13)20/h1,7H,3-6H2/t7-/m0/s1.
What are the key properties of 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 363.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102183482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).