ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate

C15H19BrO2 — CID 124638237

IUPACethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
SMILESCCOC(=O)[C@H](c1ccc(Br)cc1)C1CCCC1
InChIInChI=1S/C15H19BrO2/c1-2-18-15(17)14(11-5-3-4-6-11)12-7-9-13(16)10-8-12/h7-11,14H,2-6H2,1H3/t14-/m0/s1
InChIKeyPBRIUTVRYKYUOI-AWEZNQCLSA-N
MW311.22 g/mol
LogP4.29
Rot. Bonds4

About ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate

ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate (PubChem CID 124638237) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
PubChem CID124638237
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Nameethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
SMILESCCOC(=O)[C@H](c1ccc(Br)cc1)C1CCCC1
InChIInChI=1S/C15H19BrO2/c1-2-18-15(17)14(11-5-3-4-6-11)12-7-9-13(16)10-8-12/h7-11,14H,2-6H2,1H3/t14-/m0/s1
InChIKeyPBRIUTVRYKYUOI-AWEZNQCLSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate?
The IUPAC name of ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate (CID 124638237) is ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate.
What is the SMILES notation for ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate?
The canonical SMILES for ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate is CCOC(=O)[C@H](c1ccc(Br)cc1)C1CCCC1.
What is the InChIKey of ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate?
The InChIKey is PBRIUTVRYKYUOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-2-18-15(17)14(11-5-3-4-6-11)12-7-9-13(16)10-8-12/h7-11,14H,2-6H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate?
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate has a molecular weight of 311.22 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate is sourced from PubChem (CID 124638237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).