(3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine

C18H19Br2NO — CID 68875094

IUPAC(3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine
SMILESBrc1cc(Br)cc(COC[C@H]2CNC[C@H]2c2ccccc2)c1
InChIInChI=1S/C18H19Br2NO/c19-16-6-13(7-17(20)8-16)11-22-12-15-9-21-10-18(15)14-4-2-1-3-5-14/h1-8,15,18,21H,9-12H2/t15-,18+/m1/s1
InChIKeyVLLCLLGYMDYJCS-QAPCUYQASA-N
MW425.16 g/mol
LogP4.73
Rot. Bonds5

About (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine

(3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine (PubChem CID 68875094) has the molecular formula C18H19Br2NO and a molecular weight of 425.16 g/mol. Its IUPAC name is (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine
PubChem CID68875094
Molecular FormulaC18H19Br2NO
Molecular Weight425.16 g/mol
Exact Mass422.98
IUPAC Name(3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine
SMILESBrc1cc(Br)cc(COC[C@H]2CNC[C@H]2c2ccccc2)c1
InChIInChI=1S/C18H19Br2NO/c19-16-6-13(7-17(20)8-16)11-22-12-15-9-21-10-18(15)14-4-2-1-3-5-14/h1-8,15,18,21H,9-12H2/t15-,18+/m1/s1
InChIKeyVLLCLLGYMDYJCS-QAPCUYQASA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.16
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine
CID 58171822
(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 52917329
(3R,4S)-3-ethyl-4-phenylpyrrolidine
CID 124705784
(3S,4R)-3-ethyl-4-phenylpyrrolidine
CID 124705552
CID 22977915
CID 22977915
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
CID 73320138
[(3S,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
CID 129408301
[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
CID 129375178
2-(4-phenylpyrrolidin-3-yl)acetate
CID 71775839
4-ethyl-3-phenylpiperidine
CID 175022073
(2S,6S)-2,6-bis(phenylmethoxymethyl)morpholine
CID 176754636
(3S,4R)-3-(phenoxymethyl)-4-phenylpiperidine
CID 131844495

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine?
The IUPAC name of (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine (CID 68875094) is (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine.
What is the SMILES notation for (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine?
The canonical SMILES for (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine is Brc1cc(Br)cc(COC[C@H]2CNC[C@H]2c2ccccc2)c1.
What is the InChIKey of (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine?
The InChIKey is VLLCLLGYMDYJCS-QAPCUYQASA-N. The full InChI is InChI=1S/C18H19Br2NO/c19-16-6-13(7-17(20)8-16)11-22-12-15-9-21-10-18(15)14-4-2-1-3-5-14/h1-8,15,18,21H,9-12H2/t15-,18+/m1/s1.
What are the key properties of (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine?
(3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine has a molecular weight of 425.16 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine is sourced from PubChem (CID 68875094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).