methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate

C14H17BrO3 — CID 103272838

IUPACmethyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate
SMILESCOC(=O)CC1(OCc2ccc(Br)cc2)CCC1
InChIInChI=1S/C14H17BrO3/c1-17-13(16)9-14(7-2-8-14)18-10-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyFDZXAAKWXWKYTE-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate

methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate (PubChem CID 103272838) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate
PubChem CID103272838
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate
SMILESCOC(=O)CC1(OCc2ccc(Br)cc2)CCC1
InChIInChI=1S/C14H17BrO3/c1-17-13(16)9-14(7-2-8-14)18-10-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyFDZXAAKWXWKYTE-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 550736
Butyl 4-bromobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate (CID 103272838) is methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate is COC(=O)CC1(OCc2ccc(Br)cc2)CCC1.
What is the InChIKey of methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate?
The InChIKey is FDZXAAKWXWKYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-17-13(16)9-14(7-2-8-14)18-10-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate?
methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate has a molecular weight of 313.19 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate is sourced from PubChem (CID 103272838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).