(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine

C21H26BrNO4 — CID 26522180

IUPAC(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2cc(OC)c(OC)cc2Br)c1
InChIInChI=1S/C21H26BrNO4/c1-24-15-7-8-19(25-2)16(11-15)18-6-5-9-23(18)13-14-10-20(26-3)21(27-4)12-17(14)22/h7-8,10-12,18H,5-6,9,13H2,1-4H3/t18-/m0/s1
InChIKeyUPSRHNPWURAIOD-SFHVURJKSA-N
MW436.35 g/mol
LogP4.82
Rot. Bonds7

About (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine

(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine (PubChem CID 26522180) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
PubChem CID26522180
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2cc(OC)c(OC)cc2Br)c1
InChIInChI=1S/C21H26BrNO4/c1-24-15-7-8-19(25-2)16(11-15)18-6-5-9-23(18)13-14-10-20(26-3)21(27-4)12-17(14)22/h7-8,10-12,18H,5-6,9,13H2,1-4H3/t18-/m0/s1
InChIKeyUPSRHNPWURAIOD-SFHVURJKSA-N
XLogP4.82
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline
CID 26201479
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole
CID 124617874
N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 42921590
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
3-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenylpyrazole
CID 47084712
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 46666885
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
N-[3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94795561

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine?
The IUPAC name of (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine (CID 26522180) is (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine is COc1ccc(OC)c([C@@H]2CCCN2Cc2cc(OC)c(OC)cc2Br)c1.
What is the InChIKey of (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine?
The InChIKey is UPSRHNPWURAIOD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-24-15-7-8-19(25-2)16(11-15)18-6-5-9-23(18)13-14-10-20(26-3)21(27-4)12-17(14)22/h7-8,10-12,18H,5-6,9,13H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine?
(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine has a molecular weight of 436.35 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine is sourced from PubChem (CID 26522180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).