N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide

C15H20BrNO3 — CID 99826681

IUPACN-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide
SMILESCOc1cc(Br)ccc1[C@H](C)NC(=O)C[C@@H]1CCCO1
InChIInChI=1S/C15H20BrNO3/c1-10(13-6-5-11(16)8-14(13)19-2)17-15(18)9-12-4-3-7-20-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,17,18)/t10-,12-/m0/s1
InChIKeyABTKVNRZMDXNMN-JQWIXIFHSA-N
MW342.23 g/mol
LogP3.20
Rot. Bonds5

About N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide

N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide (PubChem CID 99826681) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide
PubChem CID99826681
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide
SMILESCOc1cc(Br)ccc1[C@H](C)NC(=O)C[C@@H]1CCCO1
InChIInChI=1S/C15H20BrNO3/c1-10(13-6-5-11(16)8-14(13)19-2)17-15(18)9-12-4-3-7-20-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,17,18)/t10-,12-/m0/s1
InChIKeyABTKVNRZMDXNMN-JQWIXIFHSA-N
XLogP3.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158
1-(5-bromo-2-methoxyphenyl)-2-(oxolan-2-yl)ethanamine
CID 65154803
3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 122011366
N-(5-bromo-2-cyanophenyl)-2-(oxolan-2-yl)acetamide
CID 104880211
4-(2,4-dimethoxyphenyl)-4-hydroxy-N-(oxolan-2-ylmethyl)butanamide
CID 84556231
1-(2-methoxy-4-methylphenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 55014378
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 95620382
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 94029080
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 94484955
N-(3,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209277
(2R)-2-[[(R)-(5-bromo-2-methoxyphenyl)sulfinyl]methyl]oxolane
CID 124627526
1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol
CID 115779296

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide (CID 99826681) is N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide is COc1cc(Br)ccc1[C@H](C)NC(=O)C[C@@H]1CCCO1.
What is the InChIKey of N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide?
The InChIKey is ABTKVNRZMDXNMN-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10(13-6-5-11(16)8-14(13)19-2)17-15(18)9-12-4-3-7-20-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,17,18)/t10-,12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide?
N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide has a molecular weight of 342.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide is sourced from PubChem (CID 99826681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).