methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate

C21H24BrNO3 — CID 56831361

IUPACmethyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)(C)c3ccccc3)cc2Br)CN1
InChIInChI=1S/C21H24BrNO3/c1-21(2,14-7-5-4-6-8-14)15-9-10-19(17(22)11-15)26-16-12-18(23-13-16)20(24)25-3/h4-11,16,18,23H,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyVTKJPUOWPJUMJU-WMZOPIPTSA-N
MW418.33 g/mol
LogP4.06
Rot. Bonds5

About methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate (PubChem CID 56831361) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate
PubChem CID56831361
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Namemethyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)(C)c3ccccc3)cc2Br)CN1
InChIInChI=1S/C21H24BrNO3/c1-21(2,14-7-5-4-6-8-14)15-9-10-19(17(22)11-15)26-16-12-18(23-13-16)20(24)25-3/h4-11,16,18,23H,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyVTKJPUOWPJUMJU-WMZOPIPTSA-N
XLogP4.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate
CID 98006933
methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831315
methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006864
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459
methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410545
methyl 4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 53410558
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 98006385
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 45075597
methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 66523902
methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 98006342
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate (CID 56831361) is methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)(C)c3ccccc3)cc2Br)CN1.
What is the InChIKey of methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate?
The InChIKey is VTKJPUOWPJUMJU-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-21(2,14-7-5-4-6-8-14)15-9-10-19(17(22)11-15)26-16-12-18(23-13-16)20(24)25-3/h4-11,16,18,23H,12-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate has a molecular weight of 418.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 56831361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).