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

C16H22FNO3 — CID 118220559

IUPACtert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(CO)cc1F
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-4-5-14(18)12-7-6-11(10-19)9-13(12)17/h6-7,9,14,19H,4-5,8,10H2,1-3H3
InChIKeyAVDQATJPBHUOHJ-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.39
Rot. Bonds2

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

tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 118220559) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID118220559
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(CO)cc1F
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-4-5-14(18)12-7-6-11(10-19)9-13(12)17/h6-7,9,14,19H,4-5,8,10H2,1-3H3
InChIKeyAVDQATJPBHUOHJ-UHFFFAOYSA-N
XLogP3.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate (CID 118220559) is tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(CO)cc1F.
What is the InChIKey of tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is AVDQATJPBHUOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-4-5-14(18)12-7-6-11(10-19)9-13(12)17/h6-7,9,14,19H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118220559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).