tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate

C16H21BrFNO3 — CID 68923111

IUPACtert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCc2cc(F)ccc2Br)C1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-7-6-13(9-19)21-10-11-8-12(18)4-5-14(11)17/h4-5,8,13H,6-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyQHWGHKCFUZEVFZ-ZDUSSCGKSA-N
MW374.25 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 68923111) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID68923111
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Nametert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCc2cc(F)ccc2Br)C1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-7-6-13(9-19)21-10-11-8-12(18)4-5-14(11)17/h4-5,8,13H,6-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyQHWGHKCFUZEVFZ-ZDUSSCGKSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate (CID 68923111) is tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OCc2cc(F)ccc2Br)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is QHWGHKCFUZEVFZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-7-6-13(9-19)21-10-11-8-12(18)4-5-14(11)17/h4-5,8,13H,6-7,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68923111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).