[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride

C16H22BrClN2O2 — CID 119765016

IUPAC[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)C1CCNC1.Cl
InChIInChI=1S/C16H21BrN2O2.ClH/c1-21-15-5-4-12(17)9-13(15)14-3-2-8-19(14)16(20)11-6-7-18-10-11;/h4-5,9,11,14,18H,2-3,6-8,10H2,1H3;1H
InChIKeySGRLGIHRPPXROR-UHFFFAOYSA-N
MW389.72 g/mol
LogP3.15
Rot. Bonds3

About [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride

[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride (PubChem CID 119765016) has the molecular formula C16H22BrClN2O2 and a molecular weight of 389.72 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
PubChem CID119765016
Molecular FormulaC16H22BrClN2O2
Molecular Weight389.72 g/mol
Exact Mass388.06
IUPAC Name[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)C1CCNC1.Cl
InChIInChI=1S/C16H21BrN2O2.ClH/c1-21-15-5-4-12(17)9-13(15)14-3-2-8-19(14)16(20)11-6-7-18-10-11;/h4-5,9,11,14,18H,2-3,6-8,10H2,1H3;1H
InChIKeySGRLGIHRPPXROR-UHFFFAOYSA-N
XLogP3.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 56822662
[2-(3-bromophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 63007252
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119700020
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119299890
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one
CID 60618941
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119800987
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119299881
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 81128440
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60618818
1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119135164
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119765008

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride (CID 119765016) is [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride is COc1ccc(Br)cc1C1CCCN1C(=O)C1CCNC1.Cl.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The InChIKey is SGRLGIHRPPXROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2.ClH/c1-21-15-5-4-12(17)9-13(15)14-3-2-8-19(14)16(20)11-6-7-18-10-11;/h4-5,9,11,14,18H,2-3,6-8,10H2,1H3;1H.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride has a molecular weight of 389.72 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 119765016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).