methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate

C15H17NO3 — CID 122638957

IUPACmethyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
SMILESCCC(=O)N1CC(=Cc2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C15H17NO3/c1-3-14(17)16-9-12(10-16)8-11-4-6-13(7-5-11)15(18)19-2/h4-8H,3,9-10H2,1-2H3
InChIKeyPYHPKAZNDROTIB-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.11
Rot. Bonds3

About methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate

methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate (PubChem CID 122638957) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
PubChem CID122638957
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
SMILESCCC(=O)N1CC(=Cc2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C15H17NO3/c1-3-14(17)16-9-12(10-16)8-11-4-6-13(7-5-11)15(18)19-2/h4-8H,3,9-10H2,1-2H3
InChIKeyPYHPKAZNDROTIB-UHFFFAOYSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
CID 126844828
methyl 4-[(Z)-azepan-4-ylidenemethyl]benzoate;hydrochloride
CID 126844847
methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride
CID 142389595
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
CID 135156410
methyl 4-[[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
CID 153406034
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
ethane;methyl 4-formylbenzoate
CID 91069506
tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate
CID 174404469
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate (CID 122638957) is methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate is CCC(=O)N1CC(=Cc2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate?
The InChIKey is PYHPKAZNDROTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-14(17)16-9-12(10-16)8-11-4-6-13(7-5-11)15(18)19-2/h4-8H,3,9-10H2,1-2H3.
What are the key properties of methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate?
methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate is sourced from PubChem (CID 122638957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).