methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate

C13H16O3 — CID 164643853

IUPACmethyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
SMILESCOC(=O)c1ccc(C2(CO)CCC2)cc1
InChIInChI=1S/C13H16O3/c1-16-12(15)10-3-5-11(6-4-10)13(9-14)7-2-8-13/h3-6,14H,2,7-9H2,1H3
InChIKeyCRTXOTNFTDOFRJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.89
Rot. Bonds3

About methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate

methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate (PubChem CID 164643853) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
PubChem CID164643853
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
SMILESCOC(=O)c1ccc(C2(CO)CCC2)cc1
InChIInChI=1S/C13H16O3/c1-16-12(15)10-3-5-11(6-4-10)13(9-14)7-2-8-13/h3-6,14H,2,7-9H2,1H3
InChIKeyCRTXOTNFTDOFRJ-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid
CID 164986758
methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate
CID 117108668
methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate
CID 105415759
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
methyl 6-[(1-phenylcyclobutyl)methylcarbamoyl]pyridine-3-carboxylate
CID 134001978
[1-[4-(dimethylamino)phenyl]cyclobutyl]methanol
CID 83687412
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
methyl 4-[[(1-methylcyclobutyl)amino]methyl]benzoate
CID 115924433
methyl 4-(1-phenylcyclobutanecarbonyl)oxybenzoate
CID 9244181
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate
CID 31260462

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate?
The IUPAC name of methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate (CID 164643853) is methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate.
What is the SMILES notation for methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate?
The canonical SMILES for methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate is COC(=O)c1ccc(C2(CO)CCC2)cc1.
What is the InChIKey of methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate?
The InChIKey is CRTXOTNFTDOFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-12(15)10-3-5-11(6-4-10)13(9-14)7-2-8-13/h3-6,14H,2,7-9H2,1H3.
What are the key properties of methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate?
methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate has a molecular weight of 220.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate is sourced from PubChem (CID 164643853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).