2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid

C9H16FNO3 — CID 146463567

IUPAC2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(F)C(O)CN1C(=O)O
InChIInChI=1S/C9H16FNO3/c1-9(2,3)7-6(10)5(12)4-11(7)8(13)14/h5-7,12H,4H2,1-3H3,(H,13,14)
InChIKeySTDVCLSJBVQIIE-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.09
Rot. Bonds

About 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid

2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 146463567) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID146463567
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Name2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(F)C(O)CN1C(=O)O
InChIInChI=1S/C9H16FNO3/c1-9(2,3)7-6(10)5(12)4-11(7)8(13)14/h5-7,12H,4H2,1-3H3,(H,13,14)
InChIKeySTDVCLSJBVQIIE-UHFFFAOYSA-N
XLogP1.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-hydroxy-2-(propan-2-yl)pyrrolidine-1-carboxylate
CID 23589003
tert-butyl (2S,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 99889425
Tert-butyl 2-(fluoromethyl)-4-hydroxy-pyrrolidine-1-carboxylate
CID 14117033
tert-Butyl (2R,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117034
tert-butyl (2S,4S)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56846374
(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 66670379
(3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid
CID 66821608
(2R,4S)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 67445595
(2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 67608553
(1-fluorocyclohexyl)-[(2S)-3-hydroxy-4,4-dimethylpentan-2-yl]carbamic acid
CID 68002178
2-Tert-butyl-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68963422
2-Tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 77293236

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid (CID 146463567) is 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)C1C(F)C(O)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is STDVCLSJBVQIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-9(2,3)7-6(10)5(12)4-11(7)8(13)14/h5-7,12H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid?
2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 205.23 g/mol, XLogP of 1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146463567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).