[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

C17H19BrO3 — CID 126576809

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESO=C(COC(=O)C1C[C@H]2CCC[C@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrO3/c18-15-6-4-11(5-7-15)16(19)10-21-17(20)14-8-12-2-1-3-13(12)9-14/h4-7,12-14H,1-3,8-10H2/t12-,13+,14?
InChIKeyKHKBMORUPACHJH-PBWFPOADSA-N
MW351.24 g/mol
LogP4.00
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (PubChem CID 126576809) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
PubChem CID126576809
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESO=C(COC(=O)C1C[C@H]2CCC[C@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrO3/c18-15-6-4-11(5-7-15)16(19)10-21-17(20)14-8-12-2-1-3-13(12)9-14/h4-7,12-14H,1-3,8-10H2/t12-,13+,14?
InChIKeyKHKBMORUPACHJH-PBWFPOADSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123719825
[2-(4-bromophenyl)-2-oxoethyl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 3736756
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
CID 1217670
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
[2-(4-acetamidophenyl)-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 26213476
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 5021920
1-(4-bromophenyl)-2-(cyclopentylmethoxy)ethanone
CID 66321803
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 2418966
1-(4-bromophenyl)-2-cyclobutylethanone
CID 65458564
phenacyl 3-phenylcyclobutane-1-carboxylate
CID 86198036

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (CID 126576809) is [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is O=C(COC(=O)C1C[C@H]2CCC[C@H]2C1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The InChIKey is KHKBMORUPACHJH-PBWFPOADSA-N. The full InChI is InChI=1S/C17H19BrO3/c18-15-6-4-11(5-7-15)16(19)10-21-17(20)14-8-12-2-1-3-13(12)9-14/h4-7,12-14H,1-3,8-10H2/t12-,13+,14?.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate has a molecular weight of 351.24 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is sourced from PubChem (CID 126576809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).