6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C14H16BrNO3S — CID 119175163

IUPAC6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)Cc1ccc(Br)s1)CC2
InChIInChI=1S/C14H16BrNO3S/c15-11-2-1-9(20-11)7-12(17)16-5-3-14(4-6-16)8-10(14)13(18)19/h1-2,10H,3-8H2,(H,18,19)
InChIKeyRZDXIZARWDRWFS-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.77
Rot. Bonds3

About 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175163) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175163
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)Cc1ccc(Br)s1)CC2
InChIInChI=1S/C14H16BrNO3S/c15-11-2-1-9(20-11)7-12(17)16-5-3-14(4-6-16)8-10(14)13(18)19/h1-2,10H,3-8H2,(H,18,19)
InChIKeyRZDXIZARWDRWFS-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(5-methylthiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175152
1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid
CID 119166508
6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514702
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175564
6-[2-(2-methoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128135
(2S)-6-propanoyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 174002395
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804583
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 119413490
6-[2-(cyclohexen-1-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175104
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174732
6-(2-quinolin-8-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514844
6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175386

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175163) is 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)Cc1ccc(Br)s1)CC2.
What is the InChIKey of 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is RZDXIZARWDRWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c15-11-2-1-9(20-11)7-12(17)16-5-3-14(4-6-16)8-10(14)13(18)19/h1-2,10H,3-8H2,(H,18,19).
What are the key properties of 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).