tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate

C15H20BrNO3 — CID 59428430

IUPACtert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)cc2O)C1
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-7-6-10(9-17)12-5-4-11(16)8-13(12)18/h4-5,8,10,18H,6-7,9H2,1-3H3/t10-/m1/s1
InChIKeyPIMPMIQCLQXJCL-SNVBAGLBSA-N
MW342.23 g/mol
LogP3.88
Rot. Bonds1

About tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 59428430) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
PubChem CID59428430
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)cc2O)C1
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-7-6-10(9-17)12-5-4-11(16)8-13(12)18/h4-5,8,10,18H,6-7,9H2,1-3H3/t10-/m1/s1
InChIKeyPIMPMIQCLQXJCL-SNVBAGLBSA-N
XLogP3.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 3-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 131677117
tert-butyl 3-(2-methyl-5-oxo-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 170985066
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
CID 53425159
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate (CID 59428430) is tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)cc2O)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is PIMPMIQCLQXJCL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-7-6-10(9-17)12-5-4-11(16)8-13(12)18/h4-5,8,10,18H,6-7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59428430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).