(3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid

C15H20FNO3 — CID 68866306

IUPAC(3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C15H20FNO3/c1-15(2,3)13-12(18)11(8-17(13)14(19)20)9-4-6-10(16)7-5-9/h4-7,11-13,18H,8H2,1-3H3,(H,19,20)/t11-,12-,13?/m0/s1
InChIKeyDBFXSTJMDGLAGM-VYAYZGMFSA-N
MW281.33 g/mol
LogP2.68
Rot. Bonds1

About (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid

(3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 68866306) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid
PubChem CID68866306
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C15H20FNO3/c1-15(2,3)13-12(18)11(8-17(13)14(19)20)9-4-6-10(16)7-5-9/h4-7,11-13,18H,8H2,1-3H3,(H,19,20)/t11-,12-,13?/m0/s1
InChIKeyDBFXSTJMDGLAGM-VYAYZGMFSA-N
XLogP2.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid (CID 68866306) is (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)O.
What is the InChIKey of (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is DBFXSTJMDGLAGM-VYAYZGMFSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2,3)13-12(18)11(8-17(13)14(19)20)9-4-6-10(16)7-5-9/h4-7,11-13,18H,8H2,1-3H3,(H,19,20)/t11-,12-,13?/m0/s1.
What are the key properties of (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid?
(3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68866306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).