methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate

C6H8FNO3 — CID 45115949

IUPACmethyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)C(=O)N1
InChIInChI=1S/C6H8FNO3/c1-11-6(10)4-2-3(7)5(9)8-4/h3-4H,2H2,1H3,(H,8,9)/t3-,4-/m0/s1
InChIKeyIVCVISIMTCJZHG-IMJSIDKUSA-N
MW161.13 g/mol
LogP-0.61
Rot. Bonds1

About methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate

methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate (PubChem CID 45115949) has the molecular formula C6H8FNO3 and a molecular weight of 161.13 g/mol. Its IUPAC name is methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate
PubChem CID45115949
Molecular FormulaC6H8FNO3
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Namemethyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)C(=O)N1
InChIInChI=1S/C6H8FNO3/c1-11-6(10)4-2-3(7)5(9)8-4/h3-4H,2H2,1H3,(H,8,9)/t3-,4-/m0/s1
InChIKeyIVCVISIMTCJZHG-IMJSIDKUSA-N
XLogP-0.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate (CID 45115949) is methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](F)C(=O)N1.
What is the InChIKey of methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IVCVISIMTCJZHG-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H8FNO3/c1-11-6(10)4-2-3(7)5(9)8-4/h3-4H,2H2,1H3,(H,8,9)/t3-,4-/m0/s1.
What are the key properties of methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate has a molecular weight of 161.13 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 45115949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).