2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C10H18FNO3 — CID 77293236

IUPAC2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(CO)CC(F)CN1C(=O)O
InChIInChI=1S/C10H18FNO3/c1-9(2,3)10(6-13)4-7(11)5-12(10)8(14)15/h7,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyGCDLQZSPEFZZJY-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.49
Rot. Bonds1

About 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 77293236) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID77293236
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Name2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(CO)CC(F)CN1C(=O)O
InChIInChI=1S/C10H18FNO3/c1-9(2,3)10(6-13)4-7(11)5-12(10)8(14)15/h7,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyGCDLQZSPEFZZJY-UHFFFAOYSA-N
XLogP1.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 66670379
(2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
CID 67123416
(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
2-(Hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 90157614
1-(Tert-butoxycarbonyl)-4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine
CID 118102959
tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 135240450
Tert-butyl 4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 135242225
tert-butyl (2R,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 135242226
2-Tert-butyl-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid
CID 146463567
4-Fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde
CID 167250501
(2S,4S)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 169719989

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 77293236) is 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1(CO)CC(F)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is GCDLQZSPEFZZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-9(2,3)10(6-13)4-7(11)5-12(10)8(14)15/h7,13H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 219.26 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 77293236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).