[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate

C12H13BrO3 — CID 135283023

IUPAC[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
SMILESO=C(O[C@H]1CC[C@H](O)C1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c13-9-3-1-8(2-4-9)12(15)16-11-6-5-10(14)7-11/h1-4,10-11,14H,5-7H2/t10-,11-/m0/s1
InChIKeyWWRVJCNVNABUOP-QWRGUYRKSA-N
MW285.14 g/mol
LogP2.52
Rot. Bonds2

About [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate

[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate (PubChem CID 135283023) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
PubChem CID135283023
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
SMILESO=C(O[C@H]1CC[C@H](O)C1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c13-9-3-1-8(2-4-9)12(15)16-11-6-5-10(14)7-11/h1-4,10-11,14H,5-7H2/t10-,11-/m0/s1
InChIKeyWWRVJCNVNABUOP-QWRGUYRKSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate?
The IUPAC name of [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate (CID 135283023) is [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate.
What is the SMILES notation for [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate?
The canonical SMILES for [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate is O=C(O[C@H]1CC[C@H](O)C1)c1ccc(Br)cc1.
What is the InChIKey of [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate?
The InChIKey is WWRVJCNVNABUOP-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-9-3-1-8(2-4-9)12(15)16-11-6-5-10(14)7-11/h1-4,10-11,14H,5-7H2/t10-,11-/m0/s1.
What are the key properties of [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate?
[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate has a molecular weight of 285.14 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate is sourced from PubChem (CID 135283023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).