(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone

C22H26BrNO3 — CID 118210863

IUPAC(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone
SMILESCC(C)(C)Oc1ccc(OCC2CCCN2C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H26BrNO3/c1-22(2,3)27-20-11-9-19(10-12-20)26-15-18-8-5-13-24(18)21(25)16-6-4-7-17(23)14-16/h4,6-7,9-12,14,18H,5,8,13,15H2,1-3H3
InChIKeyNSSAXHWUCDDBAT-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.31
Rot. Bonds5

About (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone

(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone (PubChem CID 118210863) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone
PubChem CID118210863
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone
SMILESCC(C)(C)Oc1ccc(OCC2CCCN2C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H26BrNO3/c1-22(2,3)27-20-11-9-19(10-12-20)26-15-18-8-5-13-24(18)21(25)16-6-4-7-17(23)14-16/h4,6-7,9-12,14,18H,5,8,13,15H2,1-3H3
InChIKeyNSSAXHWUCDDBAT-UHFFFAOYSA-N
XLogP5.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
[4-[[(2S)-1-(3-methylbenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 92900487
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393628
N-cyclopropyl-4-[[1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]methoxy]benzamide
CID 163339434
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate
CID 71987943
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
(3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane
CID 144882585
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
N-cyclopropyl-4-[[(2R)-1-(3,4-dimethylbenzoyl)pyrrolidin-2-yl]methoxy]benzamide
CID 92900504
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
[4-[[1-(4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846223

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone (CID 118210863) is (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone is CC(C)(C)Oc1ccc(OCC2CCCN2C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NSSAXHWUCDDBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-22(2,3)27-20-11-9-19(10-12-20)26-15-18-8-5-13-24(18)21(25)16-6-4-7-17(23)14-16/h4,6-7,9-12,14,18H,5,8,13,15H2,1-3H3.
What are the key properties of (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone?
(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 432.36 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118210863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).