[(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

C26H35NO6Si — CID 57157935

IUPAC[(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
SMILESC=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2ccccc2C1=O
InChIInChI=1S/C26H35NO6Si/c1-8-11-20(28)25(31)32-27-22(19-15-14-17-12-9-10-13-18(17)23(19)29)21(24(27)30)16(2)33-34(6,7)26(3,4)5/h8-10,12-13,16,19,21-22H,1,11,14-15H2,2-7H3/t16-,19-,21-,22-/m1/s1
InChIKeyVCSDLRDDQZNBDI-JCXROGDPSA-N
MW485.65 g/mol
LogP4.27
Rot. Bonds8

About [(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

[(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 (PubChem CID 57157935) has the molecular formula C26H35NO6Si and a molecular weight of 485.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57157935
Molecular FormulaC26H35NO6Si
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name[(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
SMILESC=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2ccccc2C1=O
InChIInChI=1S/C26H35NO6Si/c1-8-11-20(28)25(31)32-27-22(19-15-14-17-12-9-10-13-18(17)23(19)29)21(24(27)30)16(2)33-34(6,7)26(3,4)5/h8-10,12-13,16,19,21-22H,1,11,14-15H2,2-7H3/t16-,19-,21-,22-/m1/s1
InChIKeyVCSDLRDDQZNBDI-JCXROGDPSA-N
XLogP4.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
CID 67789391
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
2-[(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-oxoacetic acid
CID 67808088
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-5-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
CID 67906265
[(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-[(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 139612988
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-fluoro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 139612999
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
CID 15236861
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
CID 15236862
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2ccccc2C1=O.
What is the InChIKey of [(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?
The InChIKey is VCSDLRDDQZNBDI-JCXROGDPSA-N. The full InChI is InChI=1S/C26H35NO6Si/c1-8-11-20(28)25(31)32-27-22(19-15-14-17-12-9-10-13-18(17)23(19)29)21(24(27)30)16(2)33-34(6,7)26(3,4)5/h8-10,12-13,16,19,21-22H,1,11,14-15H2,2-7H3/t16-,19-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 485.65 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57157935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).