ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate

C14H17BrO3 — CID 139349540

IUPACethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate
SMILESCCOC(=O)CC1(c2cccc(Br)c2)CC(O)C1
InChIInChI=1S/C14H17BrO3/c1-2-18-13(17)9-14(7-12(16)8-14)10-4-3-5-11(15)6-10/h3-6,12,16H,2,7-9H2,1H3
InChIKeyWFDNWZPLPZKWFC-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.79
Rot. Bonds4

About ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate

ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate (PubChem CID 139349540) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate
PubChem CID139349540
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate
SMILESCCOC(=O)CC1(c2cccc(Br)c2)CC(O)C1
InChIInChI=1S/C14H17BrO3/c1-2-18-13(17)9-14(7-12(16)8-14)10-4-3-5-11(15)6-10/h3-6,12,16H,2,7-9H2,1H3
InChIKeyWFDNWZPLPZKWFC-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate?
The IUPAC name of ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate (CID 139349540) is ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate.
What is the SMILES notation for ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate?
The canonical SMILES for ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate is CCOC(=O)CC1(c2cccc(Br)c2)CC(O)C1.
What is the InChIKey of ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate?
The InChIKey is WFDNWZPLPZKWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-2-18-13(17)9-14(7-12(16)8-14)10-4-3-5-11(15)6-10/h3-6,12,16H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate?
ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate has a molecular weight of 313.19 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate is sourced from PubChem (CID 139349540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).