[1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate

C18H23NO5 — CID 134916344

IUPAC[1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate
SMILESC=C(CN1C(=O)CC1OC(C)=O)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C18H23NO5/c1-12(10-19-17(21)9-18(19)24-14(3)20)13(2)23-11-15-5-7-16(22-4)8-6-15/h5-8,13,18H,1,9-11H2,2-4H3/t13-,18?/m0/s1
InChIKeyXJAQTPJJHUEZTE-FVRDMJKUSA-N
MW333.38 g/mol
LogP2.28
Rot. Bonds8

About [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate

[1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 134916344) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate
PubChem CID134916344
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate
SMILESC=C(CN1C(=O)CC1OC(C)=O)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C18H23NO5/c1-12(10-19-17(21)9-18(19)24-14(3)20)13(2)23-11-15-5-7-16(22-4)8-6-15/h5-8,13,18H,1,9-11H2,2-4H3/t13-,18?/m0/s1
InChIKeyXJAQTPJJHUEZTE-FVRDMJKUSA-N
XLogP2.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-3-enyl 2-(2-acetyloxy-4-oxoazetidin-1-yl)acetate
CID 10800127
propan-2-yl (2S)-2-[(4-methoxyphenyl)methoxy]propanoate
CID 141491206
(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 121458348
(2S)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylpropanamide
CID 11425295
2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 78069334
[2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 14843095
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
[(3S)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-3-yl] acetate
CID 162415715
[(3R)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-3-yl] acetate
CID 162415890
2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
CID 14543427

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate (CID 134916344) is [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate is C=C(CN1C(=O)CC1OC(C)=O)[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate?
The InChIKey is XJAQTPJJHUEZTE-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12(10-19-17(21)9-18(19)24-14(3)20)13(2)23-11-15-5-7-16(22-4)8-6-15/h5-8,13,18H,1,9-11H2,2-4H3/t13-,18?/m0/s1.
What are the key properties of [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate?
[1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 333.38 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-3-[(4-methoxyphenyl)methoxy]-2-methylidenebutyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 134916344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).