phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate

C16H21BrO2 — CID 2750598

IUPACphenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C(=O)Oc2ccccc2)CCC(CBr)C1(C)C
InChIInChI=1S/C16H21BrO2/c1-15(2)12(11-17)9-10-16(15,3)14(18)19-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyCERIJVMFMSRHSU-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.43
Rot. Bonds3

About phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate

phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 2750598) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID2750598
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Namephenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C(=O)Oc2ccccc2)CCC(CBr)C1(C)C
InChIInChI=1S/C16H21BrO2/c1-15(2)12(11-17)9-10-16(15,3)14(18)19-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyCERIJVMFMSRHSU-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate (CID 2750598) is phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C(=O)Oc2ccccc2)CCC(CBr)C1(C)C.
What is the InChIKey of phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is CERIJVMFMSRHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-15(2)12(11-17)9-10-16(15,3)14(18)19-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 325.25 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 2750598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).