1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone

C28H34Br2O3 — CID 160647934

IUPAC1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone
SMILESCC(=O)[C@@H]1CC(O)[C@@H](Cc2cccc(Br)c2)C1.CC(=O)[C@@H]1CC[C@@H](Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrO2.C14H17BrO/c1-9(16)11-7-12(14(17)8-11)5-10-3-2-4-13(15)6-10;1-10(16)13-6-5-12(8-13)7-11-3-2-4-14(15)9-11/h2-4,6,11-12,14,17H,5,7-8H2,1H3;2-4,9,12-13H,5-8H2,1H3/t11-,12-,14?;12-,13+/m00/s1
InChIKeyRKAOGWKENKDXJR-ODMAACRXSA-N
MW578.39 g/mol
LogP6.96
Rot. Bonds6

About 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone

1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone (PubChem CID 160647934) has the molecular formula C28H34Br2O3 and a molecular weight of 578.39 g/mol. Its IUPAC name is 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone
PubChem CID160647934
Molecular FormulaC28H34Br2O3
Molecular Weight578.39 g/mol
Exact Mass576.09
IUPAC Name1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone
SMILESCC(=O)[C@@H]1CC(O)[C@@H](Cc2cccc(Br)c2)C1.CC(=O)[C@@H]1CC[C@@H](Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrO2.C14H17BrO/c1-9(16)11-7-12(14(17)8-11)5-10-3-2-4-13(15)6-10;1-10(16)13-6-5-12(8-13)7-11-3-2-4-14(15)9-11/h2-4,6,11-12,14,17H,5,7-8H2,1H3;2-4,9,12-13H,5-8H2,1H3/t11-,12-,14?;12-,13+/m00/s1
InChIKeyRKAOGWKENKDXJR-ODMAACRXSA-N
XLogP6.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.39
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,3R)-3-benzylcyclopentyl]ethanone
CID 159558232
3-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 64515099
1-[(1R,3R)-3-[(3,5-dimethoxyphenyl)methyl]cyclopentyl]ethanone
CID 160940041
methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
3-[(3-bromophenyl)methyl]-2-methylcyclopentan-1-one
CID 64910250
(2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
CID 7145688
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate
CID 174459156
1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]benzene
CID 64910118
[2-[(3-bromophenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009868
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
3-[(3-bromophenyl)methyl]azetidine;hydrochloride
CID 137347061

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone?
The IUPAC name of 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone (CID 160647934) is 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone.
What is the SMILES notation for 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone?
The canonical SMILES for 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone is CC(=O)[C@@H]1CC(O)[C@@H](Cc2cccc(Br)c2)C1.CC(=O)[C@@H]1CC[C@@H](Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone?
The InChIKey is RKAOGWKENKDXJR-ODMAACRXSA-N. The full InChI is InChI=1S/C14H17BrO2.C14H17BrO/c1-9(16)11-7-12(14(17)8-11)5-10-3-2-4-13(15)6-10;1-10(16)13-6-5-12(8-13)7-11-3-2-4-14(15)9-11/h2-4,6,11-12,14,17H,5,7-8H2,1H3;2-4,9,12-13H,5-8H2,1H3/t11-,12-,14?;12-,13+/m00/s1.
What are the key properties of 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone?
1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone has a molecular weight of 578.39 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone is sourced from PubChem (CID 160647934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).