prop-2-enyl 2-[(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-oxoacetate

C26H35NO6Si — CID 139612995

IUPACprop-2-enyl 2-[(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-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]1CCc2ccccc2C1=O
InChIInChI=1S/C26H35NO6Si/c1-8-15-32-25(31)24(30)27-21(19-14-13-17-11-9-10-12-18(17)22(19)28)20(23(27)29)16(2)33-34(6,7)26(3,4)5/h8-12,16,19-21H,1,13-15H2,2-7H3/t16-,19+,20-,21-/m1/s1
InChIKeyPHWJZYXBVLTSQQ-UMSONDCASA-N
MW485.65 g/mol
LogP3.92
Rot. Bonds6

About prop-2-enyl 2-[(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-oxoacetate

prop-2-enyl 2-[(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-oxoacetate (PubChem CID 139612995) has the molecular formula C26H35NO6Si and a molecular weight of 485.65 g/mol. Its IUPAC name is prop-2-enyl 2-[(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-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(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-oxoacetate
PubChem CID139612995
Molecular FormulaC26H35NO6Si
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Nameprop-2-enyl 2-[(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-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]1CCc2ccccc2C1=O
InChIInChI=1S/C26H35NO6Si/c1-8-15-32-25(31)24(30)27-21(19-14-13-17-11-9-10-12-18(17)22(19)28)20(23(27)29)16(2)33-34(6,7)26(3,4)5/h8-12,16,19-21H,1,13-15H2,2-7H3/t16-,19+,20-,21-/m1/s1
InChIKeyPHWJZYXBVLTSQQ-UMSONDCASA-N
XLogP3.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(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-oxoacetate?
The IUPAC name of prop-2-enyl 2-[(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-oxoacetate (CID 139612995) is prop-2-enyl 2-[(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-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-[(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-oxoacetate?
The canonical SMILES for prop-2-enyl 2-[(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-oxoacetate is C=CCOC(=O)C(=O)N1C(=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 prop-2-enyl 2-[(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-oxoacetate?
The InChIKey is PHWJZYXBVLTSQQ-UMSONDCASA-N. The full InChI is InChI=1S/C26H35NO6Si/c1-8-15-32-25(31)24(30)27-21(19-14-13-17-11-9-10-12-18(17)22(19)28)20(23(27)29)16(2)33-34(6,7)26(3,4)5/h8-12,16,19-21H,1,13-15H2,2-7H3/t16-,19+,20-,21-/m1/s1.
What are the key properties of prop-2-enyl 2-[(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-oxoacetate?
prop-2-enyl 2-[(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-oxoacetate has a molecular weight of 485.65 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(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-oxoacetate is sourced from PubChem (CID 139612995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).