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

C14H17BrO3 — CID 103272835

IUPACmethyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate
SMILESCOC(=O)CC1(OCc2ccccc2Br)CCC1
InChIInChI=1S/C14H17BrO3/c1-17-13(16)9-14(7-4-8-14)18-10-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyTVCKYWXKIOHOHF-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.45
Rot. Bonds5

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

methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate (PubChem CID 103272835) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate
PubChem CID103272835
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate
SMILESCOC(=O)CC1(OCc2ccccc2Br)CCC1
InChIInChI=1S/C14H17BrO3/c1-17-13(16)9-14(7-4-8-14)18-10-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyTVCKYWXKIOHOHF-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

Ethyl 2-bromobenzoate
CID 80186
tert-Butyl 2-bromobenzoate
CID 3804415
Ethyl 3-(2-bromophenyl)-3-hydroxypropanoate
CID 12566302
Ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
2-Bromobenzyl acetate
CID 11310750
Isopropyl 2-bromobenzoate
CID 603261
Propyl 2-bromobenzoate
CID 43389521
Glutaric acid, 2-bromo-5-fluorobenzyl propyl ester
CID 91708330
Glutaric acid, 2-bromo-5-fluorobenzyl ethyl ester
CID 91718135
Sebacic acid, 2-bromo-5-fluorobenzyl isobutyl ester
CID 91729054
Sebacic acid, 2-bromo-5-fluorobenzyl pentyl ester
CID 91729055
Sebacic acid, 2-bromo-5-fluorobenzyl hexyl ester
CID 91729056

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate (CID 103272835) is methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate is COC(=O)CC1(OCc2ccccc2Br)CCC1.
What is the InChIKey of methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate?
The InChIKey is TVCKYWXKIOHOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-17-13(16)9-14(7-4-8-14)18-10-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate?
methyl 2-[1-[(2-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-[(2-bromophenyl)methoxy]cyclobutyl]acetate is sourced from PubChem (CID 103272835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).