methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate

C12H15NO2 — CID 126696424

IUPACmethyl 3-(3-aminophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2cccc(N)c2)C1
InChIInChI=1S/C12H15NO2/c1-15-12(14)10-5-9(6-10)8-3-2-4-11(13)7-8/h2-4,7,9-10H,5-6,13H2,1H3
InChIKeyOHXDEMKQPKRDCS-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.94
Rot. Bonds2

About methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate

methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate (PubChem CID 126696424) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-aminophenyl)cyclobutane-1-carboxylate
PubChem CID126696424
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-(3-aminophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2cccc(N)c2)C1
InChIInChI=1S/C12H15NO2/c1-15-12(14)10-5-9(6-10)8-3-2-4-11(13)7-8/h2-4,7,9-10H,5-6,13H2,1H3
InChIKeyOHXDEMKQPKRDCS-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-amino-2-pyridinyl)cyclobutane-1-carboxylate
CID 129249588
methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
CID 139381571
methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate
CID 58122364
methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
CID 139381558
methyl (3R,5R)-5-(3-methoxyphenyl)piperidine-3-carboxylate
CID 99942655
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 97053978
methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate
CID 123295054
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
methyl 5-phenylpiperidine-3-carboxylate;hydrochloride
CID 91798805
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate
CID 67767224

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate (CID 126696424) is methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate is COC(=O)C1CC(c2cccc(N)c2)C1.
What is the InChIKey of methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate?
The InChIKey is OHXDEMKQPKRDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)10-5-9(6-10)8-3-2-4-11(13)7-8/h2-4,7,9-10H,5-6,13H2,1H3.
What are the key properties of methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate?
methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 126696424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).