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

C17H24FNO3 — CID 58580880

IUPACtert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H24FNO3/c1-11-7-8-12(10-13(11)18)15(20)14-6-5-9-19(14)16(21)22-17(2,3)4/h7-8,10,14-15,20H,5-6,9H2,1-4H3/t14-,15?/m0/s1
InChIKeyXNOLTUXKVJWUML-MLCCFXAWSA-N
MW309.38 g/mol
LogP3.57
Rot. Bonds2

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

tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58580880) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID58580880
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H24FNO3/c1-11-7-8-12(10-13(11)18)15(20)14-6-5-9-19(14)16(21)22-17(2,3)4/h7-8,10,14-15,20H,5-6,9H2,1-4H3/t14-,15?/m0/s1
InChIKeyXNOLTUXKVJWUML-MLCCFXAWSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 58580880) is tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(C(O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is XNOLTUXKVJWUML-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-11-7-8-12(10-13(11)18)15(20)14-6-5-9-19(14)16(21)22-17(2,3)4/h7-8,10,14-15,20H,5-6,9H2,1-4H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58580880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).