methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate

C15H19BrO2 — CID 21255098

IUPACmethyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate
SMILESCOC(=O)C(c1cccc(CBr)c1)C1CCCC1
InChIInChI=1S/C15H19BrO2/c1-18-15(17)14(12-6-2-3-7-12)13-8-4-5-11(9-13)10-16/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3
InChIKeySGVWXHCKHJPABQ-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.03
Rot. Bonds4

About methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate

methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate (PubChem CID 21255098) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate
PubChem CID21255098
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Namemethyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate
SMILESCOC(=O)C(c1cccc(CBr)c1)C1CCCC1
InChIInChI=1S/C15H19BrO2/c1-18-15(17)14(12-6-2-3-7-12)13-8-4-5-11(9-13)10-16/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3
InChIKeySGVWXHCKHJPABQ-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
CID 139914696
methyl (2S)-2-cyclopentyl-2-pyridin-3-ylacetate
CID 129395618
propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
CID 22896654
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
methyl (2R)-2-cyclohexyl-2-(4-hydroxyphenyl)acetate
CID 125106455
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
methyl 2-(3-methylphenyl)-2-piperidin-4-ylacetate;hydrochloride
CID 154843186
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
2,4-bis[3-(bromomethyl)phenyl]pentan-3-one
CID 150659469
methyl 2-cyclohexyl-2-thiophen-2-ylacetate
CID 6453195
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate?
The IUPAC name of methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate (CID 21255098) is methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate.
What is the SMILES notation for methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate?
The canonical SMILES for methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate is COC(=O)C(c1cccc(CBr)c1)C1CCCC1.
What is the InChIKey of methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate?
The InChIKey is SGVWXHCKHJPABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-18-15(17)14(12-6-2-3-7-12)13-8-4-5-11(9-13)10-16/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3.
What are the key properties of methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate?
methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate has a molecular weight of 311.22 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate is sourced from PubChem (CID 21255098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).