methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate

C18H23BrO4 — CID 167504842

IUPACmethyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C2(C(=O)CBr)CC(C)(OC)C2)c1
InChIInChI=1S/C18H23BrO4/c1-17(23-3)11-18(12-17,15(20)10-19)14-6-4-5-13(9-14)7-8-16(21)22-2/h4-6,9H,7-8,10-12H2,1-3H3
InChIKeyJWLHQEBQFFLCTF-UHFFFAOYSA-N
MW383.28 g/mol
LogP3.19
Rot. Bonds7

About methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate

methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate (PubChem CID 167504842) has the molecular formula C18H23BrO4 and a molecular weight of 383.28 g/mol. Its IUPAC name is methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate
PubChem CID167504842
Molecular FormulaC18H23BrO4
Molecular Weight383.28 g/mol
Exact Mass382.08
IUPAC Namemethyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C2(C(=O)CBr)CC(C)(OC)C2)c1
InChIInChI=1S/C18H23BrO4/c1-17(23-3)11-18(12-17,15(20)10-19)14-6-4-5-13(9-14)7-8-16(21)22-2/h4-6,9H,7-8,10-12H2,1-3H3
InChIKeyJWLHQEBQFFLCTF-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate (CID 167504842) is methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate is COC(=O)CCc1cccc(C2(C(=O)CBr)CC(C)(OC)C2)c1.
What is the InChIKey of methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate?
The InChIKey is JWLHQEBQFFLCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO4/c1-17(23-3)11-18(12-17,15(20)10-19)14-6-4-5-13(9-14)7-8-16(21)22-2/h4-6,9H,7-8,10-12H2,1-3H3.
What are the key properties of methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate?
methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate has a molecular weight of 383.28 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[1-(2-bromoacetyl)-3-methoxy-3-methylcyclobutyl]phenyl]propanoate is sourced from PubChem (CID 167504842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).