methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate

C16H20O3 — CID 116875049

IUPACmethyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2(c3ccc(C)c(C)c3)COC2)CC1
InChIInChI=1S/C16H20O3/c1-11-4-5-13(8-12(11)2)16(9-19-10-16)15(6-7-15)14(17)18-3/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyZBZACINHXAGMOE-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.52
Rot. Bonds3

About methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate

methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate (PubChem CID 116875049) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
PubChem CID116875049
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2(c3ccc(C)c(C)c3)COC2)CC1
InChIInChI=1S/C16H20O3/c1-11-4-5-13(8-12(11)2)16(9-19-10-16)15(6-7-15)14(17)18-3/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyZBZACINHXAGMOE-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
CID 116875059
methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate
CID 56689977
methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035088
1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874689
2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid
CID 116875200
[3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate
CID 166695311
methyl 1-(3-tert-butyloxetan-3-yl)cyclopropane-1-carboxylate
CID 116875048
3-amino-N-(3,4-dimethylphenyl)oxolane-3-carboxamide
CID 64891886
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine
CID 116869633
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate (CID 116875049) is methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate is COC(=O)C1(C2(c3ccc(C)c(C)c3)COC2)CC1.
What is the InChIKey of methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate?
The InChIKey is ZBZACINHXAGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-4-5-13(8-12(11)2)16(9-19-10-16)15(6-7-15)14(17)18-3/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate?
methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3,4-dimethylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 116875049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).