tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C17H23F2NO3 — CID 58581014

IUPACtert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H23F2NO3/c1-10-5-6-11(7-13(10)19)15(21)14-8-12(18)9-20(14)16(22)23-17(2,3)4/h5-7,12,14-15,21H,8-9H2,1-4H3/t12-,14+,15?/m1/s1
InChIKeyAFUSMUNHSGXRLS-JEIKQXNFSA-N
MW327.37 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58581014) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID58581014
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H23F2NO3/c1-10-5-6-11(7-13(10)19)15(21)14-8-12(18)9-20(14)16(22)23-17(2,3)4/h5-7,12,14-15,21H,8-9H2,1-4H3/t12-,14+,15?/m1/s1
InChIKeyAFUSMUNHSGXRLS-JEIKQXNFSA-N
XLogP3.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 58581014) is tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(C(O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is AFUSMUNHSGXRLS-JEIKQXNFSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-10-5-6-11(7-13(10)19)15(21)14-8-12(18)9-20(14)16(22)23-17(2,3)4/h5-7,12,14-15,21H,8-9H2,1-4H3/t12-,14+,15?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58581014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).