methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate

C9H14O3 — CID 14805634

IUPACmethyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)C1(C)C
InChIInChI=1S/C9H14O3/c1-9(2)6(8(11)12-3)4-5-7(9)10/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyCLQJWPPYTJZVNK-LURJTMIESA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds1

About methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate

methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate (PubChem CID 14805634) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
PubChem CID14805634
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)C1(C)C
InChIInChI=1S/C9H14O3/c1-9(2)6(8(11)12-3)4-5-7(9)10/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyCLQJWPPYTJZVNK-LURJTMIESA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate (CID 14805634) is methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC(=O)C1(C)C.
What is the InChIKey of methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is CLQJWPPYTJZVNK-LURJTMIESA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)6(8(11)12-3)4-5-7(9)10/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate?
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 14805634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).