ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate

C13H23BrO3 — CID 11289768

IUPACethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate
SMILESCCOC(=O)CCC[C@H](Br)[C@@H]1[C@H](C)CC[C@H]1O
InChIInChI=1S/C13H23BrO3/c1-3-17-12(16)6-4-5-10(14)13-9(2)7-8-11(13)15/h9-11,13,15H,3-8H2,1-2H3/t9-,10+,11-,13+/m1/s1
InChIKeyXPRJPSVSZGIJOS-XZUYRWCXSA-N
MW307.23 g/mol
LogP2.89
Rot. Bonds6

About ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate

ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate (PubChem CID 11289768) has the molecular formula C13H23BrO3 and a molecular weight of 307.23 g/mol. Its IUPAC name is ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate.

Molecular Properties

Compound Nameethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate
PubChem CID11289768
Molecular FormulaC13H23BrO3
Molecular Weight307.23 g/mol
Exact Mass306.08
IUPAC Nameethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate
SMILESCCOC(=O)CCC[C@H](Br)[C@@H]1[C@H](C)CC[C@H]1O
InChIInChI=1S/C13H23BrO3/c1-3-17-12(16)6-4-5-10(14)13-9(2)7-8-11(13)15/h9-11,13,15H,3-8H2,1-2H3/t9-,10+,11-,13+/m1/s1
InChIKeyXPRJPSVSZGIJOS-XZUYRWCXSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate 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

ethyl 5-amino-5-bromopentanoate
CID 88722728
ethyl 5-bromo-6-chloro-6-oxohexanoate
CID 24973390
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
diethyl 3-methylheptanedioate
CID 121008602
diethyl 2-methylhexanedioate
CID 568427
ethyl (5R)-5-hydroxyhept-6-ynoate
CID 14740271
diethyl icosanedioate
CID 5058538
ethyl (5R)-5-hydroxynonanoate
CID 118890324
2-bromo-20-ethoxy-20-oxoicosanoic acid
CID 175399012

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate?
The IUPAC name of ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate (CID 11289768) is ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate.
What is the SMILES notation for ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate?
The canonical SMILES for ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate is CCOC(=O)CCC[C@H](Br)[C@@H]1[C@H](C)CC[C@H]1O.
What is the InChIKey of ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate?
The InChIKey is XPRJPSVSZGIJOS-XZUYRWCXSA-N. The full InChI is InChI=1S/C13H23BrO3/c1-3-17-12(16)6-4-5-10(14)13-9(2)7-8-11(13)15/h9-11,13,15H,3-8H2,1-2H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate?
ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate has a molecular weight of 307.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate is sourced from PubChem (CID 11289768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).