tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate

C21H26ClN2O6PS — CID 88722433

IUPACtert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate
SMILESCCOP(=O)(Cl)OC(C)=C(C(=O)OC(C)(C)C)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C21H26ClN2O6PS/c1-6-28-31(22,27)30-13(2)17(20(26)29-21(3,4)5)24-18(25)16-19(24)32-15(23-16)12-14-10-8-7-9-11-14/h7-11,16,19H,6,12H2,1-5H3
InChIKeyHONGROYHTVCZBX-UHFFFAOYSA-N
MW500.94 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate

tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate (PubChem CID 88722433) has the molecular formula C21H26ClN2O6PS and a molecular weight of 500.94 g/mol. Its IUPAC name is tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate
PubChem CID88722433
Molecular FormulaC21H26ClN2O6PS
Molecular Weight500.94 g/mol
Exact Mass500.09
IUPAC Nametert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate
SMILESCCOP(=O)(Cl)OC(C)=C(C(=O)OC(C)(C)C)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C21H26ClN2O6PS/c1-6-28-31(22,27)30-13(2)17(20(26)29-21(3,4)5)24-18(25)16-19(24)32-15(23-16)12-14-10-8-7-9-11-14/h7-11,16,19H,6,12H2,1-5H3
InChIKeyHONGROYHTVCZBX-UHFFFAOYSA-N
XLogP4.88
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate
CID 70510948
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate
CID 11120598
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
CID 13044379
tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 11726832
tert-butyl 3,3-dimethyl-4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butanoate
CID 166481987
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12062931
tert-butyl 1-benzyl-6-oxo-4-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 10904586
(3R)-1-benzyl-3-diethoxyphosphoryl-4-phenylazetidin-2-one
CID 101371767
tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate
CID 139254813
tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 54676608
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate?
The IUPAC name of tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate (CID 88722433) is tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate.
What is the SMILES notation for tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate?
The canonical SMILES for tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate is CCOP(=O)(Cl)OC(C)=C(C(=O)OC(C)(C)C)N1C(=O)C2N=C(Cc3ccccc3)SC21.
What is the InChIKey of tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate?
The InChIKey is HONGROYHTVCZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN2O6PS/c1-6-28-31(22,27)30-13(2)17(20(26)29-21(3,4)5)24-18(25)16-19(24)32-15(23-16)12-14-10-8-7-9-11-14/h7-11,16,19H,6,12H2,1-5H3.
What are the key properties of tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate?
tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate has a molecular weight of 500.94 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate is sourced from PubChem (CID 88722433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).