methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate

C14H15ClO3 — CID 7100553

IUPACmethyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(Cl)cc2)CCCC1=O
InChIInChI=1S/C14H15ClO3/c1-18-13(17)14(8-2-3-12(14)16)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3/t14-/m1/s1
InChIKeyXEFHZYULZFZBFU-CQSZACIVSA-N
MW266.72 g/mol
LogP2.79
Rot. Bonds3

About methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate

methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 7100553) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID7100553
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Namemethyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(Cl)cc2)CCCC1=O
InChIInChI=1S/C14H15ClO3/c1-18-13(17)14(8-2-3-12(14)16)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3/t14-/m1/s1
InChIKeyXEFHZYULZFZBFU-CQSZACIVSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 52.79
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 methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate (CID 7100553) is methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(Cl)cc2)CCCC1=O.
What is the InChIKey of methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is XEFHZYULZFZBFU-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-18-13(17)14(8-2-3-12(14)16)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3/t14-/m1/s1.
What are the key properties of methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate?
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 266.72 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 7100553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).