6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C16H17BrFNO3 — CID 120514702

IUPAC6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)Cc1ccc(Br)c(F)c1)CC2
InChIInChI=1S/C16H17BrFNO3/c17-12-2-1-10(7-13(12)18)8-14(20)19-5-3-16(4-6-19)9-11(16)15(21)22/h1-2,7,11H,3-6,8-9H2,(H,21,22)
InChIKeyVSKMDCVWWPVDPM-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.84
Rot. Bonds3

About 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120514702) has the molecular formula C16H17BrFNO3 and a molecular weight of 370.22 g/mol. Its IUPAC name is 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID120514702
Molecular FormulaC16H17BrFNO3
Molecular Weight370.22 g/mol
Exact Mass369.04
IUPAC Name6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)Cc1ccc(Br)c(F)c1)CC2
InChIInChI=1S/C16H17BrFNO3/c17-12-2-1-10(7-13(12)18)8-14(20)19-5-3-16(4-6-19)9-11(16)15(21)22/h1-2,7,11H,3-6,8-9H2,(H,21,22)
InChIKeyVSKMDCVWWPVDPM-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528184
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175564
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174732
6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175163
6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175386
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
6-[2-(cyclohexen-1-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175104
6-[2-(5-methylthiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175152
6-[2-(2-fluorophenoxy)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175575
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120514702) is 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)Cc1ccc(Br)c(F)c1)CC2.
What is the InChIKey of 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is VSKMDCVWWPVDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO3/c17-12-2-1-10(7-13(12)18)8-14(20)19-5-3-16(4-6-19)9-11(16)15(21)22/h1-2,7,11H,3-6,8-9H2,(H,21,22).
What are the key properties of 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 370.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120514702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).