1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate

C14H19FN2O6 — CID 91291927

IUPAC1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C[C@H]1C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H19FN2O6/c1-14(2,3)22-13(21)16-7-8(15)6-9(16)12(20)23-17-10(18)4-5-11(17)19/h4-5,8-9,18-19H,6-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyYEBISQXRFJIUMH-GKAPJAKFSA-N
MW330.31 g/mol
LogP1.20
Rot. Bonds2

About 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 91291927) has the molecular formula C14H19FN2O6 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID91291927
Molecular FormulaC14H19FN2O6
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C[C@H]1C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H19FN2O6/c1-14(2,3)22-13(21)16-7-8(15)6-9(16)12(20)23-17-10(18)4-5-11(17)19/h4-5,8-9,18-19H,6-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyYEBISQXRFJIUMH-GKAPJAKFSA-N
XLogP1.20
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53960483
(2,5-dihydroxypyrrol-1-yl) (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53987788
(2,5-Dihydroxypyrrol-1-yl) 2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoate
CID 53989263
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025289
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54054803
(2,5-dihydroxypyrrol-1-yl) (2S)-pyrrolidine-2-carboxylate
CID 54104390
3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 54106765

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate (CID 91291927) is 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(F)C[C@H]1C(=O)On1c(O)ccc1O.
What is the InChIKey of 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is YEBISQXRFJIUMH-GKAPJAKFSA-N. The full InChI is InChI=1S/C14H19FN2O6/c1-14(2,3)22-13(21)16-7-8(15)6-9(16)12(20)23-17-10(18)4-5-11(17)19/h4-5,8-9,18-19H,6-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 330.31 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91291927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).