(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one

C23H33IN2O2SeSi — CID 135053654

IUPAC(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one
SMILESC=C(I)C1(C)[Se]/C(=N\c2ccc(C)cc2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C23H33IN2O2SeSi/c1-14-10-12-17(13-11-14)25-21-26-19(23(7,29-21)16(3)24)18(20(26)27)15(2)28-30(8,9)22(4,5)6/h10-13,15,18-19H,3H2,1-2,4-9H3/b25-21-/t15-,18-,19+,23?/m1/s1
InChIKeyMVSIKESTXCPIPP-ITPUSUNESA-N
MW603.48 g/mol
LogP6.06
Rot. Bonds5

About (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one

(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 135053654) has the molecular formula C23H33IN2O2SeSi and a molecular weight of 603.48 g/mol. Its IUPAC name is (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID135053654
Molecular FormulaC23H33IN2O2SeSi
Molecular Weight603.48 g/mol
Exact Mass604.05
IUPAC Name(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one
SMILESC=C(I)C1(C)[Se]/C(=N\c2ccc(C)cc2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C23H33IN2O2SeSi/c1-14-10-12-17(13-11-14)25-21-26-19(23(7,29-21)16(3)24)18(20(26)27)15(2)28-30(8,9)22(4,5)6/h10-13,15,18-19H,3H2,1-2,4-9H3/b25-21-/t15-,18-,19+,23?/m1/s1
InChIKeyMVSIKESTXCPIPP-ITPUSUNESA-N
XLogP6.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.48
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 122397279
(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chlorophenyl)imino-4-(1-iodoethenyl)-4-pentyl-3-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 122397283
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70348081
(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-fluorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one
CID 132531778
(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
CID 122397275
(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one
CID 11211631
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67684120
6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908531
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 177385780
(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid
CID 67755645
(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851424
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139601889

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one (CID 135053654) is (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one is C=C(I)C1(C)[Se]/C(=N\c2ccc(C)cc2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]21.
What is the InChIKey of (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is MVSIKESTXCPIPP-ITPUSUNESA-N. The full InChI is InChI=1S/C23H33IN2O2SeSi/c1-14-10-12-17(13-11-14)25-21-26-19(23(7,29-21)16(3)24)18(20(26)27)15(2)28-30(8,9)22(4,5)6/h10-13,15,18-19H,3H2,1-2,4-9H3/b25-21-/t15-,18-,19+,23?/m1/s1.
What are the key properties of (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one?
(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 603.48 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 135053654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).