(2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one

C17H22BrNO3 — CID 99791914

IUPAC(2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one
SMILESCOc1ccc(Br)c(CN2CCOC[C@H]2[C@@H]2CCCC2=O)c1
InChIInChI=1S/C17H22BrNO3/c1-21-13-5-6-15(18)12(9-13)10-19-7-8-22-11-16(19)14-3-2-4-17(14)20/h5-6,9,14,16H,2-4,7-8,10-11H2,1H3/t14-,16-/m0/s1
InChIKeyZDYRXZHINULUPA-HOCLYGCPSA-N
MW368.27 g/mol
LogP3.03
Rot. Bonds4

About (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one

(2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one (PubChem CID 99791914) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one
PubChem CID99791914
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name(2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one
SMILESCOc1ccc(Br)c(CN2CCOC[C@H]2[C@@H]2CCCC2=O)c1
InChIInChI=1S/C17H22BrNO3/c1-21-13-5-6-15(18)12(9-13)10-19-7-8-22-11-16(19)14-3-2-4-17(14)20/h5-6,9,14,16H,2-4,7-8,10-11H2,1H3/t14-,16-/m0/s1
InChIKeyZDYRXZHINULUPA-HOCLYGCPSA-N
XLogP3.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylmorpholine
CID 65326745
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
2-(2-bromo-5-methoxyphenyl)-1-(oxolan-3-yl)ethanol
CID 65327756
1-(2-bromo-5-methoxyphenyl)-3-(oxolan-3-yl)propan-2-ol
CID 103986427
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 65322729
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
CID 65323152
1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one
CID 65326420
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
CID 95387471

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one?
The IUPAC name of (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one (CID 99791914) is (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one?
The canonical SMILES for (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one is COc1ccc(Br)c(CN2CCOC[C@H]2[C@@H]2CCCC2=O)c1.
What is the InChIKey of (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one?
The InChIKey is ZDYRXZHINULUPA-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-21-13-5-6-15(18)12(9-13)10-19-7-8-22-11-16(19)14-3-2-4-17(14)20/h5-6,9,14,16H,2-4,7-8,10-11H2,1H3/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one?
(2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one has a molecular weight of 368.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-3-yl]cyclopentan-1-one is sourced from PubChem (CID 99791914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).