tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate

C19H28FNO6S — CID 122456884

IUPACtert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCOS(C)(=O)=O
InChIInChI=1S/C19H28FNO6S/c1-19(2,3)27-18(23)21-10-5-6-16(21)17(22)15-8-7-14(20)12-13(15)9-11-26-28(4,24)25/h7-8,12,16-17,22H,5-6,9-11H2,1-4H3/t16-,17?/m0/s1
InChIKeyFLDOBHZCTUOIKM-BHWOMJMDSA-N
MW417.50 g/mol
LogP2.78
Rot. Bonds6

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

tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 122456884) has the molecular formula C19H28FNO6S and a molecular weight of 417.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID122456884
Molecular FormulaC19H28FNO6S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC Nametert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCOS(C)(=O)=O
InChIInChI=1S/C19H28FNO6S/c1-19(2,3)27-18(23)21-10-5-6-16(21)17(22)15-8-7-14(20)12-13(15)9-11-26-28(4,24)25/h7-8,12,16-17,22H,5-6,9-11H2,1-4H3/t16-,17?/m0/s1
InChIKeyFLDOBHZCTUOIKM-BHWOMJMDSA-N
XLogP2.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate (CID 122456884) is tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCOS(C)(=O)=O.
What is the InChIKey of tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is FLDOBHZCTUOIKM-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H28FNO6S/c1-19(2,3)27-18(23)21-10-5-6-16(21)17(22)15-8-7-14(20)12-13(15)9-11-26-28(4,24)25/h7-8,12,16-17,22H,5-6,9-11H2,1-4H3/t16-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-fluoro-2-(2-methylsulfonyloxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122456884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).