[(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate

C22H23NO7 — CID 57296132

IUPAC[(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate
SMILESC=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)OC(C)=O)[C@H]1[C@H]1CCc2ccccc2C1=O
InChIInChI=1S/C22H23NO7/c1-4-7-17(25)22(28)30-23-19(18(21(23)27)12(2)29-13(3)24)16-11-10-14-8-5-6-9-15(14)20(16)26/h4-6,8-9,12,16,18-19H,1,7,10-11H2,2-3H3/t12-,16-,18-,19-/m1/s1
InChIKeyLZSYTJJVPGHARF-BYIJLXJXSA-N
MW413.43 g/mol
LogP1.81
Rot. Bonds7

About [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate

[(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate (PubChem CID 57296132) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate.

Molecular Properties

Compound Name[(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate
PubChem CID57296132
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate
SMILESC=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)OC(C)=O)[C@H]1[C@H]1CCc2ccccc2C1=O
InChIInChI=1S/C22H23NO7/c1-4-7-17(25)22(28)30-23-19(18(21(23)27)12(2)29-13(3)24)16-11-10-14-8-5-6-9-15(14)20(16)26/h4-6,8-9,12,16,18-19H,1,7,10-11H2,2-3H3/t12-,16-,18-,19-/m1/s1
InChIKeyLZSYTJJVPGHARF-BYIJLXJXSA-N
XLogP1.81
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
CID 67807598
[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxoacetate
CID 88435988
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxoacetate
CID 88436246
prop-2-enyl 2-oxo-2-[(3S,4R)-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetate
CID 15238297
[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate
CID 56979769
[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate
CID 57144789
[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate
CID 57157935
[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate
CID 57242816
methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 57291041
2-oxo-2-[(3S,4R)-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
CID 67781700
2-oxo-2-[(3S,4R)-2-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
CID 67781702
2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid
CID 67789379

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate?
The IUPAC name of [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate (CID 57296132) is [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate.
What is the SMILES notation for [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate?
The canonical SMILES for [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate is C=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)OC(C)=O)[C@H]1[C@H]1CCc2ccccc2C1=O.
What is the InChIKey of [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate?
The InChIKey is LZSYTJJVPGHARF-BYIJLXJXSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-7-17(25)22(28)30-23-19(18(21(23)27)12(2)29-13(3)24)16-11-10-14-8-5-6-9-15(14)20(16)26/h4-6,8-9,12,16,18-19H,1,7,10-11H2,2-3H3/t12-,16-,18-,19-/m1/s1.
What are the key properties of [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate?
[(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate has a molecular weight of 413.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[(1R)-1-acetyloxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl] 2-oxopent-4-enoate is sourced from PubChem (CID 57296132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).