1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate

C13H22FNO4 — CID 169225503

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C13H22FNO4/c1-6-8-9(14)7-15(10(8)11(16)18-5)12(17)19-13(2,3)4/h8-10H,6-7H2,1-5H3/t8-,9-,10-/m0/s1
InChIKeyIDWJRAZAFGEFGP-GUBZILKMSA-N
MW275.32 g/mol
LogP2.14
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 169225503) has the molecular formula C13H22FNO4 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID169225503
Molecular FormulaC13H22FNO4
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C13H22FNO4/c1-6-8-9(14)7-15(10(8)11(16)18-5)12(17)19-13(2,3)4/h8-10H,6-7H2,1-5H3/t8-,9-,10-/m0/s1
InChIKeyIDWJRAZAFGEFGP-GUBZILKMSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate (CID 169225503) is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate is CC[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is IDWJRAZAFGEFGP-GUBZILKMSA-N. The full InChI is InChI=1S/C13H22FNO4/c1-6-8-9(14)7-15(10(8)11(16)18-5)12(17)19-13(2,3)4/h8-10H,6-7H2,1-5H3/t8-,9-,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 275.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169225503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).