methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate

C7H12FNO2 — CID 125448955

IUPACmethyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](F)CN1
InChIInChI=1S/C7H12FNO2/c1-7(6(10)11-2)3-5(8)4-9-7/h5,9H,3-4H2,1-2H3/t5-,7-/m1/s1
InChIKeyLTESAWNYGZPAHM-IYSWYEEDSA-N
MW161.18 g/mol
LogP0.25
Rot. Bonds1

About methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate

methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate (PubChem CID 125448955) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
PubChem CID125448955
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Namemethyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](F)CN1
InChIInChI=1S/C7H12FNO2/c1-7(6(10)11-2)3-5(8)4-9-7/h5,9H,3-4H2,1-2H3/t5-,7-/m1/s1
InChIKeyLTESAWNYGZPAHM-IYSWYEEDSA-N
XLogP0.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate (CID 125448955) is methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(C)C[C@@H](F)CN1.
What is the InChIKey of methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate?
The InChIKey is LTESAWNYGZPAHM-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-7(6(10)11-2)3-5(8)4-9-7/h5,9H,3-4H2,1-2H3/t5-,7-/m1/s1.
What are the key properties of methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate?
methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate has a molecular weight of 161.18 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 125448955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).