ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate

C14H22FNO5 — CID 155977925

IUPACditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](F)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO5/c1-13(2,3)20-11(18)9-7-8(15)10(17)16(9)12(19)21-14(4,5)6/h8-9H,7H2,1-6H3/t8-,9+/m1/s1
InChIKeyZPBXGONAMUFGQV-BDAKNGLRSA-N
MW303.33 g/mol
LogP2.20
Rot. Bonds1

About ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 155977925) has the molecular formula C14H22FNO5 and a molecular weight of 303.33 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID155977925
Molecular FormulaC14H22FNO5
Molecular Weight303.33 g/mol
Exact Mass303.15
IUPAC Nameditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](F)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO5/c1-13(2,3)20-11(18)9-7-8(15)10(17)16(9)12(19)21-14(4,5)6/h8-9H,7H2,1-6H3/t8-,9+/m1/s1
InChIKeyZPBXGONAMUFGQV-BDAKNGLRSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate (CID 155977925) is ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H](F)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ZPBXGONAMUFGQV-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H22FNO5/c1-13(2,3)20-11(18)9-7-8(15)10(17)16(9)12(19)21-14(4,5)6/h8-9H,7H2,1-6H3/t8-,9+/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 303.33 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155977925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).