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

C10H18FNO3 — CID 67608553

IUPAC(2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CO)C[C@@H](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)/t7-,10-/m1/s1
InChIKeyGCDLQZSPEFZZJY-GMSGAONNSA-N
MW219.26 g/mol
LogP1.49
Rot. Bonds1

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

(2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 67608553) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID67608553
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Name(2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CO)C[C@@H](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)/t7-,10-/m1/s1
InChIKeyGCDLQZSPEFZZJY-GMSGAONNSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 67608553) is (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(CO)C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is GCDLQZSPEFZZJY-GMSGAONNSA-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)/t7-,10-/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4R)-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 (2S,4R)-2-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67608553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).