ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate

C13H15BrO3 — CID 140860812

IUPACethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C13H15BrO3/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10/h3-6,9,16H,2,7-8H2,1H3
InChIKeyLUOBXGWFBWOPKM-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.61
Rot. Bonds3

About ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate

ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate (PubChem CID 140860812) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate
PubChem CID140860812
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C13H15BrO3/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10/h3-6,9,16H,2,7-8H2,1H3
InChIKeyLUOBXGWFBWOPKM-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-3-[4-[(E)-hydroxyiminomethyl]phenyl]cyclobutane-1-carboxylate
CID 140629827
ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 67991837
ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
CID 118951537
ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 125499935
ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 167107798
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715
1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate
CID 158050865
ethyl (1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 13091238
ethyl 2-[(4-bromophenyl)methoxy]cyclopropane-1-carboxylate
CID 130399632
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate (CID 140860812) is ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate is CCOC(=O)C1CC(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate?
The InChIKey is LUOBXGWFBWOPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10/h3-6,9,16H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate?
ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate is sourced from PubChem (CID 140860812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).