ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate

C16H21NO3 — CID 24724890

IUPACethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cccc(CN2CCC2)c1
InChIInChI=1S/C16H21NO3/c1-2-20-16(19)8-7-15(18)14-6-3-5-13(11-14)12-17-9-4-10-17/h3,5-6,11H,2,4,7-10,12H2,1H3
InChIKeyDSLYLEURKPDEKP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.42
Rot. Bonds7

About ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate

ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate (PubChem CID 24724890) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
PubChem CID24724890
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cccc(CN2CCC2)c1
InChIInChI=1S/C16H21NO3/c1-2-20-16(19)8-7-15(18)14-6-3-5-13(11-14)12-17-9-4-10-17/h3,5-6,11H,2,4,7-10,12H2,1H3
InChIKeyDSLYLEURKPDEKP-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
CID 24724324
ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate
CID 24724949
ethyl 4-[4-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
CID 24724267
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one
CID 143584979
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate (CID 24724890) is ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cccc(CN2CCC2)c1.
What is the InChIKey of ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate?
The InChIKey is DSLYLEURKPDEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-16(19)8-7-15(18)14-6-3-5-13(11-14)12-17-9-4-10-17/h3,5-6,11H,2,4,7-10,12H2,1H3.
What are the key properties of ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate?
ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate has a molecular weight of 275.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 24724890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).