tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate

C16H21BrFNO3 — CID 171761781

IUPACtert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(21)19-8-7-13(20)12(19)9-10-5-4-6-11(17)14(10)18/h4-6,12-13,20H,7-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyYGKYDGWMBQHMRI-STQMWFEESA-N
MW374.25 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 171761781) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID171761781
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Nametert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(21)19-8-7-13(20)12(19)9-10-5-4-6-11(17)14(10)18/h4-6,12-13,20H,7-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyYGKYDGWMBQHMRI-STQMWFEESA-N
XLogP3.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate (CID 171761781) is tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1Cc1cccc(Br)c1F.
What is the InChIKey of tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YGKYDGWMBQHMRI-STQMWFEESA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(21)19-8-7-13(20)12(19)9-10-5-4-6-11(17)14(10)18/h4-6,12-13,20H,7-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 171761781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).