butyl 1-phenylcyclobutane-1-carboxylate

C15H20O2 — CID 112724955

IUPACbutyl 1-phenylcyclobutane-1-carboxylate
SMILESCCCCOC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C15H20O2/c1-2-3-12-17-14(16)15(10-7-11-15)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyPSOMFQXJYYNMMI-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.45
Rot. Bonds5

About butyl 1-phenylcyclobutane-1-carboxylate

butyl 1-phenylcyclobutane-1-carboxylate (PubChem CID 112724955) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is butyl 1-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-phenylcyclobutane-1-carboxylate
PubChem CID112724955
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namebutyl 1-phenylcyclobutane-1-carboxylate
SMILESCCCCOC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C15H20O2/c1-2-3-12-17-14(16)15(10-7-11-15)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyPSOMFQXJYYNMMI-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 1-phenylcyclobutane-1-carboxylate
CID 23295003
butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
2-(dimethylamino)ethyl 1-phenylcyclopentane-1-carboxylate chloride
CID 53312763
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride
CID 163331456
butyl 9-hydroxyfluorene-9-carboxylate;silver
CID 122424754
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
2-[2-(dimethylamino)ethyl-methylamino]ethyl 1-phenylcyclopentane-1-carboxylate
CID 25066162
2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate
CID 27097065
bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate
CID 162394226
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride
CID 67678429
butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate
CID 5277313
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430

Frequently Asked Questions

What is the IUPAC name of butyl 1-phenylcyclobutane-1-carboxylate?
The IUPAC name of butyl 1-phenylcyclobutane-1-carboxylate (CID 112724955) is butyl 1-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for butyl 1-phenylcyclobutane-1-carboxylate?
The canonical SMILES for butyl 1-phenylcyclobutane-1-carboxylate is CCCCOC(=O)C1(c2ccccc2)CCC1.
What is the InChIKey of butyl 1-phenylcyclobutane-1-carboxylate?
The InChIKey is PSOMFQXJYYNMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-3-12-17-14(16)15(10-7-11-15)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3.
What are the key properties of butyl 1-phenylcyclobutane-1-carboxylate?
butyl 1-phenylcyclobutane-1-carboxylate has a molecular weight of 232.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 112724955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).