(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine

C13H18BrNO — CID 86322122

IUPAC(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine
SMILESCC(C)c1ccc(O[C@@H]2CCNC2)c(Br)c1
InChIInChI=1S/C13H18BrNO/c1-9(2)10-3-4-13(12(14)7-10)16-11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3/t11-/m1/s1
InChIKeyCUEBRGNSWLTONS-LLVKDONJSA-N
MW284.20 g/mol
LogP3.31
Rot. Bonds3

About (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine

(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine (PubChem CID 86322122) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine.

Molecular Properties

Compound Name(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine
PubChem CID86322122
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine
SMILESCC(C)c1ccc(O[C@@H]2CCNC2)c(Br)c1
InChIInChI=1S/C13H18BrNO/c1-9(2)10-3-4-13(12(14)7-10)16-11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3/t11-/m1/s1
InChIKeyCUEBRGNSWLTONS-LLVKDONJSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
CID 56830692
3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine
CID 56830812
3-(2,4-dibromophenoxy)pyrrolidine
CID 53409181
4-(2-bromo-4-butan-2-ylphenoxy)piperidine
CID 56830691
4-[2-bromo-4-[(2S)-butan-2-yl]phenoxy]piperidine
CID 86322054
(3R)-3-(4-propan-2-ylphenoxy)pyrrolidine
CID 26192167
3-(2,4-dibromophenoxy)piperidine;hydrochloride
CID 53409178
(3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine
CID 86322142
(3R)-3-(4-chloro-2-propan-2-ylphenoxy)pyrrolidine
CID 86322333
3-(2-bromo-4-fluorophenoxy)piperidine
CID 24902400
4-(2-bromo-4-methylphenoxy)piperidine
CID 26191684
(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine
CID 86322289

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine?
The IUPAC name of (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine (CID 86322122) is (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine.
What is the SMILES notation for (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine?
The canonical SMILES for (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine is CC(C)c1ccc(O[C@@H]2CCNC2)c(Br)c1.
What is the InChIKey of (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine?
The InChIKey is CUEBRGNSWLTONS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9(2)10-3-4-13(12(14)7-10)16-11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine?
(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine has a molecular weight of 284.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine is sourced from PubChem (CID 86322122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).