2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid

C12H20FNO5 — CID 115051206

IUPAC2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(O)C(F)C(=O)O)C1
InChIInChI=1S/C12H20FNO5/c1-12(2,3)19-11(18)14-5-4-7(6-14)9(15)8(13)10(16)17/h7-9,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyQSSPLUODQCXNJM-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.03
Rot. Bonds3

About 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid

2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 115051206) has the molecular formula C12H20FNO5 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
PubChem CID115051206
Molecular FormulaC12H20FNO5
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(O)C(F)C(=O)O)C1
InChIInChI=1S/C12H20FNO5/c1-12(2,3)19-11(18)14-5-4-7(6-14)9(15)8(13)10(16)17/h7-9,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyQSSPLUODQCXNJM-UHFFFAOYSA-N
XLogP1.03
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3S)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]propanoic acid
CID 57346003
3-[(3R)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]propanoic acid
CID 59371312
(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid
CID 122494704
3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid
CID 132187514
3-[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid
CID 132193640
3-[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105514231
3-Fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105514233
2-Fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105514234
3-Fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]butanoic acid
CID 105519999
2-Fluoro-2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105520000
Tert-butyl 3-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 105520006
3-[4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105521263

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid (CID 115051206) is 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid is CC(C)(C)OC(=O)N1CCC(C(O)C(F)C(=O)O)C1.
What is the InChIKey of 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is QSSPLUODQCXNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO5/c1-12(2,3)19-11(18)14-5-4-7(6-14)9(15)8(13)10(16)17/h7-9,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 277.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 115051206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).