methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate

C19H20BrNO3 — CID 58005102

IUPACmethyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2cccc(-c3cccc(Br)c3)c2)CN1
InChIInChI=1S/C19H20BrNO3/c1-23-19(22)18-10-17(11-21-18)24-12-13-4-2-5-14(8-13)15-6-3-7-16(20)9-15/h2-9,17-18,21H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyZYVNPKUVOJCCPK-MSOLQXFVSA-N
MW390.28 g/mol
LogP3.54
Rot. Bonds5

About methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate (PubChem CID 58005102) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate
PubChem CID58005102
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Namemethyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2cccc(-c3cccc(Br)c3)c2)CN1
InChIInChI=1S/C19H20BrNO3/c1-23-19(22)18-10-17(11-21-18)24-12-13-4-2-5-14(8-13)15-6-3-7-16(20)9-15/h2-9,17-18,21H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyZYVNPKUVOJCCPK-MSOLQXFVSA-N
XLogP3.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006864
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate
CID 56831322
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate
CID 142833413
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58001671
methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831315
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 66523902

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate (CID 58005102) is methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OCc2cccc(-c3cccc(Br)c3)c2)CN1.
What is the InChIKey of methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate?
The InChIKey is ZYVNPKUVOJCCPK-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-23-19(22)18-10-17(11-21-18)24-12-13-4-2-5-14(8-13)15-6-3-7-16(20)9-15/h2-9,17-18,21H,10-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate has a molecular weight of 390.28 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58005102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).