(2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid

C9H14FNO4 — CID 175943597

IUPAC(2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)N1C[C@H](F)[C@H](C)[C@@]1(C)C(=O)O
InChIInChI=1S/C9H14FNO4/c1-5-6(10)4-11(8(14)15-3)9(5,2)7(12)13/h5-6H,4H2,1-3H3,(H,12,13)/t5-,6-,9-/m0/s1
InChIKeyWVGREYZOYSIAGV-WATHFIQWSA-N
MW219.21 g/mol
LogP0.89
Rot. Bonds1

About (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid

(2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 175943597) has the molecular formula C9H14FNO4 and a molecular weight of 219.21 g/mol. Its IUPAC name is (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid
PubChem CID175943597
Molecular FormulaC9H14FNO4
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name(2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)N1C[C@H](F)[C@H](C)[C@@]1(C)C(=O)O
InChIInChI=1S/C9H14FNO4/c1-5-6(10)4-11(8(14)15-3)9(5,2)7(12)13/h5-6H,4H2,1-3H3,(H,12,13)/t5-,6-,9-/m0/s1
InChIKeyWVGREYZOYSIAGV-WATHFIQWSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid (CID 175943597) is (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid is COC(=O)N1C[C@H](F)[C@H](C)[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is WVGREYZOYSIAGV-WATHFIQWSA-N. The full InChI is InChI=1S/C9H14FNO4/c1-5-6(10)4-11(8(14)15-3)9(5,2)7(12)13/h5-6H,4H2,1-3H3,(H,12,13)/t5-,6-,9-/m0/s1.
What are the key properties of (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 219.21 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175943597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).