benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C22H30N2O5Si — CID 70018383

IUPACbenzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)/C=C1/CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C22H30N2O5Si/c1-22(2,3)30(5,6)24-18-16(12-17(25)28-4)13-23(19(18)20(24)26)21(27)29-14-15-10-8-7-9-11-15/h7-12,18-19H,13-14H2,1-6H3/b16-12-/t18-,19+/m1/s1
InChIKeyBQUZUXUBPFMOHC-IMZBMNNASA-N
MW430.58 g/mol
LogP3.32
Rot. Bonds4

About benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70018383) has the molecular formula C22H30N2O5Si and a molecular weight of 430.58 g/mol. Its IUPAC name is benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70018383
Molecular FormulaC22H30N2O5Si
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Namebenzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)/C=C1/CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C22H30N2O5Si/c1-22(2,3)30(5,6)24-18-16(12-17(25)28-4)13-23(19(18)20(24)26)21(27)29-14-15-10-8-7-9-11-15/h7-12,18-19H,13-14H2,1-6H3/b16-12-/t18-,19+/m1/s1
InChIKeyBQUZUXUBPFMOHC-IMZBMNNASA-N
XLogP3.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
CID 99906294
benzyl (E)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]but-2-enoate
CID 70489460
(1S,4E,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67769500
(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57233301
dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 135019148
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 4-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
CID 12804719
1-O-benzyl 2-O-methyl (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793123
methyl (2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propyl]-2,5-dihydropyrrole-1-carboxylate
CID 23659182
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 70018383) is benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)/C=C1/CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BQUZUXUBPFMOHC-IMZBMNNASA-N. The full InChI is InChI=1S/C22H30N2O5Si/c1-22(2,3)30(5,6)24-18-16(12-17(25)28-4)13-23(19(18)20(24)26)21(27)29-14-15-10-8-7-9-11-15/h7-12,18-19H,13-14H2,1-6H3/b16-12-/t18-,19+/m1/s1.
What are the key properties of benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 430.58 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70018383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).