2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate

C16H19BrO3 — CID 166304156

IUPAC2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate
SMILESCC(C(=O)OC1CCC2(COC2)C1)c1cccc(Br)c1
InChIInChI=1S/C16H19BrO3/c1-11(12-3-2-4-13(17)7-12)15(18)20-14-5-6-16(8-14)9-19-10-16/h2-4,7,11,14H,5-6,8-10H2,1H3
InChIKeyQUEJPOGZDXBPHK-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.66
Rot. Bonds3

About 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate

2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate (PubChem CID 166304156) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate.

Molecular Properties

Compound Name2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate
PubChem CID166304156
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate
SMILESCC(C(=O)OC1CCC2(COC2)C1)c1cccc(Br)c1
InChIInChI=1S/C16H19BrO3/c1-11(12-3-2-4-13(17)7-12)15(18)20-14-5-6-16(8-14)9-19-10-16/h2-4,7,11,14H,5-6,8-10H2,1H3
InChIKeyQUEJPOGZDXBPHK-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromophenyl)-N-cyclopropylpropanamide
CID 176514290
2-(3-bromophenyl)propanehydrazide
CID 116843936
4-(3-bromophenyl)pent-1-yn-3-one
CID 123650502
(1R)-1-(3-bromophenyl)-N-[(3-methyloxetan-3-yl)methyl]ethanamine
CID 81382574
3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
CID 168835271
2-(3-bromophenyl)-N',N'-dimethylpropanehydrazide
CID 116848149
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate
CID 6604752
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499581
3-[1-(3-bromophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 115667940
2-(1-aminocyclopentyl)-N-[1-(3-bromophenyl)ethyl]acetamide
CID 64685994
3-amino-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 81376252

Frequently Asked Questions

What is the IUPAC name of 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate?
The IUPAC name of 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate (CID 166304156) is 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate.
What is the SMILES notation for 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate?
The canonical SMILES for 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate is CC(C(=O)OC1CCC2(COC2)C1)c1cccc(Br)c1.
What is the InChIKey of 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate?
The InChIKey is QUEJPOGZDXBPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-11(12-3-2-4-13(17)7-12)15(18)20-14-5-6-16(8-14)9-19-10-16/h2-4,7,11,14H,5-6,8-10H2,1H3.
What are the key properties of 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate?
2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate has a molecular weight of 339.23 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate is sourced from PubChem (CID 166304156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).