ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate

C15H21NO2 — CID 165493227

IUPACethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(C)cc(C)c2)CC(N)C1
InChIInChI=1S/C15H21NO2/c1-4-18-14(17)15(8-13(16)9-15)12-6-10(2)5-11(3)7-12/h5-7,13H,4,8-9,16H2,1-3H3
InChIKeyCMQWJULHALWYDK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.23
Rot. Bonds3

About ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate

ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate (PubChem CID 165493227) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate
PubChem CID165493227
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(C)cc(C)c2)CC(N)C1
InChIInChI=1S/C15H21NO2/c1-4-18-14(17)15(8-13(16)9-15)12-6-10(2)5-11(3)7-12/h5-7,13H,4,8-9,16H2,1-3H3
InChIKeyCMQWJULHALWYDK-UHFFFAOYSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate (CID 165493227) is ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2cc(C)cc(C)c2)CC(N)C1.
What is the InChIKey of ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate?
The InChIKey is CMQWJULHALWYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-18-14(17)15(8-13(16)9-15)12-6-10(2)5-11(3)7-12/h5-7,13H,4,8-9,16H2,1-3H3.
What are the key properties of ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate?
ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 165493227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).