[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate

C9H13ClO3 — CID 127260731

IUPAC[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](CC(=O)Cl)C1
InChIInChI=1S/C9H13ClO3/c1-6(11)13-8-3-2-7(4-8)5-9(10)12/h7-8H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyLSSRVKUICLGOEI-SFYZADRCSA-N
MW204.65 g/mol
LogP1.87
Rot. Bonds3

About [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate

[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate (PubChem CID 127260731) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate
PubChem CID127260731
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](CC(=O)Cl)C1
InChIInChI=1S/C9H13ClO3/c1-6(11)13-8-3-2-7(4-8)5-9(10)12/h7-8H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyLSSRVKUICLGOEI-SFYZADRCSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-oxopropyl)cyclopentyl] acetate
CID 71394247
2-(4-chlorocyclohexyl)acetyl chloride
CID 19428388
[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopentyl] acetate
CID 131856151
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(2R,4aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 123494192
(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate
CID 161130636
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099
potassium;hydride;2-(3-methoxycyclopentyl)acetic acid
CID 173013744
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
(6-acetyloxycyclodecyl) acetate
CID 539578
2-cyclobutylacetyl chloride
CID 14326266

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate?
The IUPAC name of [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate (CID 127260731) is [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate.
What is the SMILES notation for [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate?
The canonical SMILES for [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate is CC(=O)O[C@H]1CC[C@@H](CC(=O)Cl)C1.
What is the InChIKey of [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate?
The InChIKey is LSSRVKUICLGOEI-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-6(11)13-8-3-2-7(4-8)5-9(10)12/h7-8H,2-5H2,1H3/t7-,8+/m1/s1.
What are the key properties of [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate?
[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate has a molecular weight of 204.65 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate is sourced from PubChem (CID 127260731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).