methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate

C14H22O3 — CID 101063177

IUPACmethyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](C2CCCCC2)C1=O
InChIInChI=1S/C14H22O3/c1-17-13(15)9-11-7-8-12(14(11)16)10-5-3-2-4-6-10/h10-12H,2-9H2,1H3/t11-,12+/m1/s1
InChIKeyKVIBHWURXYJZQO-NEPJUHHUSA-N
MW238.33 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate

methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate (PubChem CID 101063177) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate
PubChem CID101063177
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](C2CCCCC2)C1=O
InChIInChI=1S/C14H22O3/c1-17-13(15)9-11-7-8-12(14(11)16)10-5-3-2-4-6-10/h10-12H,2-9H2,1H3/t11-,12+/m1/s1
InChIKeyKVIBHWURXYJZQO-NEPJUHHUSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate
CID 174373555
methyl 2-(2,6-dioxopiperidin-3-yl)acetate
CID 138460854
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate
CID 30033551
methyl 2-[(3R,5aR,9aS)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate
CID 124764118
methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
CID 10986655
methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
CID 82245970
methyl 2-[1-(hydroxymethyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 139800496
methyl 2-(2-pyridin-3-ylcycloheptyl)acetate
CID 82244502
methyl 4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxocyclopentene-1-carboxylate
CID 14199209
methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate
CID 123798868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate (CID 101063177) is methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate is COC(=O)C[C@H]1CC[C@@H](C2CCCCC2)C1=O.
What is the InChIKey of methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate?
The InChIKey is KVIBHWURXYJZQO-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22O3/c1-17-13(15)9-11-7-8-12(14(11)16)10-5-3-2-4-6-10/h10-12H,2-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate?
methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate is sourced from PubChem (CID 101063177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).