cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate

C8H12O3 — CID 34177212

IUPACcis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)CC1=O
InChIInChI=1S/C8H12O3/c1-5-3-6(7(9)4-5)8(10)11-2/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyPMNNPLSKWIHMAT-RITPCOANSA-N
MW156.18 g/mol
LogP0.77
Rot. Bonds1

About cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate

cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate (PubChem CID 34177212) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
PubChem CID34177212
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namecis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)CC1=O
InChIInChI=1S/C8H12O3/c1-5-3-6(7(9)4-5)8(10)11-2/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyPMNNPLSKWIHMAT-RITPCOANSA-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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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate (CID 34177212) is cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@@H](C)CC1=O.
What is the InChIKey of cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is PMNNPLSKWIHMAT-RITPCOANSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-6(7(9)4-5)8(10)11-2/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate?
cis-methyl (1S,4R)-4-methyl-2-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,4R)-4-methyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 34177212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).