methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride

C12H14BrCl2NO3 — CID 53410441

IUPACmethyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccc(Br)cc2Cl)CN1.Cl
InChIInChI=1S/C12H13BrClNO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14;/h2-4,8,10,15H,5-6H2,1H3;1H
InChIKeyOBULRYIHPHJVNQ-UHFFFAOYSA-N
MW371.06 g/mol
LogP2.81
Rot. Bonds3

About methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride

methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 53410441) has the molecular formula C12H14BrCl2NO3 and a molecular weight of 371.06 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID53410441
Molecular FormulaC12H14BrCl2NO3
Molecular Weight371.06 g/mol
Exact Mass368.95
IUPAC Namemethyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccc(Br)cc2Cl)CN1.Cl
InChIInChI=1S/C12H13BrClNO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14;/h2-4,8,10,15H,5-6H2,1H3;1H
InChIKeyOBULRYIHPHJVNQ-UHFFFAOYSA-N
XLogP2.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.06
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 56831327
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410391
methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate
CID 56831322
methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006864
methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831403
methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
CID 45075626

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 53410441) is methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)C1CC(Oc2ccc(Br)cc2Cl)CN1.Cl.
What is the InChIKey of methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is OBULRYIHPHJVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14;/h2-4,8,10,15H,5-6H2,1H3;1H.
What are the key properties of methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 371.06 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 53410441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).