cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate

C8H12O3 — CID 11040926

IUPACcis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@H]1C
InChIInChI=1S/C8H12O3/c1-5-3-4-6(9)7(5)8(10)11-2/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeySVYJAKSNXZQAQI-VDTYLAMSSA-N
MW156.18 g/mol
LogP0.77
Rot. Bonds1

About cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate

cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate (PubChem CID 11040926) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
PubChem CID11040926
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namecis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@H]1C
InChIInChI=1S/C8H12O3/c1-5-3-4-6(9)7(5)8(10)11-2/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeySVYJAKSNXZQAQI-VDTYLAMSSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxocyclopentanecarboxylate
CID 69136
Cyclopentanecarboxylic acid, 2-oxo-, methyl ester
CID 66328
Dimethyl (3-oxo-2-pentylcyclopentyl)malonate
CID 103546
Methyl 2-acetyloctanoate
CID 3390996
Ethyl 2-methyl-5-oxocyclopentane-1-carboxylate
CID 560131
Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
CID 170489
Methyl 2-methyl-6-oxocyclohexane-1-carboxylate
CID 11116478
Ethyl 3-cyclopentyl-3-oxopropanoate
CID 11159709
Methyl 2-(2-oxocyclopentyl)acetate
CID 11217375
Methyl 2-oxobicyclo[3.1.0]hexane-1-carboxylate
CID 12881134
Methyl 2-oxo-octahydropentalene-1-carboxylate
CID 13697881
Methyl 2-acetylheptanoate
CID 10511765

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate (CID 11040926) is cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate is COC(=O)[C@@H]1C(=O)CC[C@H]1C.
What is the InChIKey of cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is SVYJAKSNXZQAQI-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-4-6(9)7(5)8(10)11-2/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate?
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11040926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).