benzyl formate;2-methylazetidine

C12H17NO2 — CID 159394402

IUPACbenzyl formate;2-methylazetidine
SMILESCC1CCN1.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C4H9N/c9-7-10-6-8-4-2-1-3-5-8;1-4-2-3-5-4/h1-5,7H,6H2;4-5H,2-3H2,1H3
InChIKeyLMNIYYQLMVMIML-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.73
Rot. Bonds3

About benzyl formate;2-methylazetidine

benzyl formate;2-methylazetidine (PubChem CID 159394402) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is benzyl formate;2-methylazetidine.

Molecular Properties

Compound Namebenzyl formate;2-methylazetidine
PubChem CID159394402
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namebenzyl formate;2-methylazetidine
SMILESCC1CCN1.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C4H9N/c9-7-10-6-8-4-2-1-3-5-8;1-4-2-3-5-4/h1-5,7H,6H2;4-5H,2-3H2,1H3
InChIKeyLMNIYYQLMVMIML-UHFFFAOYSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl formate;(6S)-6-methylpiperazin-2-one
CID 174951053
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
benzyl formate;ethane;4-fluoro-1-methylpiperidine
CID 143937887
benzyl formate;pyrrolidin-1-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 174487902
benzyl formate;piperidin-3-ylhydrazine
CID 174774253
benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal
CID 174724586
(2S)-2-(phenylmethoxymethyl)azetidine
CID 86324293
benzyl formate;1H-pyrazole
CID 175258603
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
CID 174927682
benzyl formate;1-methyl-2-methylsulfonylpyrrolidine
CID 174511816
benzyl formate;2-phenyladamantane
CID 162139148

Frequently Asked Questions

What is the IUPAC name of benzyl formate;2-methylazetidine?
The IUPAC name of benzyl formate;2-methylazetidine (CID 159394402) is benzyl formate;2-methylazetidine.
What is the SMILES notation for benzyl formate;2-methylazetidine?
The canonical SMILES for benzyl formate;2-methylazetidine is CC1CCN1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;2-methylazetidine?
The InChIKey is LMNIYYQLMVMIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C4H9N/c9-7-10-6-8-4-2-1-3-5-8;1-4-2-3-5-4/h1-5,7H,6H2;4-5H,2-3H2,1H3.
What are the key properties of benzyl formate;2-methylazetidine?
benzyl formate;2-methylazetidine has a molecular weight of 207.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;2-methylazetidine is sourced from PubChem (CID 159394402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).