(3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine

C13H17BrClNO — CID 86320027

IUPAC(3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine
SMILESCc1cc(OC[C@@H]2CCNC2)c(Br)c(C)c1Cl
InChIInChI=1S/C13H17BrClNO/c1-8-5-11(12(14)9(2)13(8)15)17-7-10-3-4-16-6-10/h5,10,16H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyCQNOWUVPNZTBSY-SNVBAGLBSA-N
MW318.64 g/mol
LogP3.71
Rot. Bonds3

About (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine

(3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine (PubChem CID 86320027) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine
PubChem CID86320027
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name(3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine
SMILESCc1cc(OC[C@@H]2CCNC2)c(Br)c(C)c1Cl
InChIInChI=1S/C13H17BrClNO/c1-8-5-11(12(14)9(2)13(8)15)17-7-10-3-4-16-6-10/h5,10,16H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyCQNOWUVPNZTBSY-SNVBAGLBSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(2-bromo-4-chloro-3,5-dimethylphenoxy)piperidine
CID 86321988
4-[2-(2,4-dichloro-3,5-dimethylphenoxy)ethyl]piperidine
CID 53409973
(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
CID 86320986
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine
CID 164888662
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
CID 164888661
(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
CID 166175538
(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86320109
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
4,6-dimethyl-2-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidine
CID 94408418
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
(3R)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86321098

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine?
The IUPAC name of (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine (CID 86320027) is (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine is Cc1cc(OC[C@@H]2CCNC2)c(Br)c(C)c1Cl.
What is the InChIKey of (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine?
The InChIKey is CQNOWUVPNZTBSY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-8-5-11(12(14)9(2)13(8)15)17-7-10-3-4-16-6-10/h5,10,16H,3-4,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine?
(3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine has a molecular weight of 318.64 g/mol, XLogP of 3.71, 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-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 86320027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).