tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate

C26H27BrN2O4 — CID 154717627

IUPACtert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1/C(=C\Br)C(c2ccccc2)=C2C(=O)N(Cc3ccccc3)[C@@H]2C1CO
InChIInChI=1S/C26H27BrN2O4/c1-26(2,3)33-25(32)29-19(14-27)21(18-12-8-5-9-13-18)22-23(20(29)16-30)28(24(22)31)15-17-10-6-4-7-11-17/h4-14,20,23,30H,15-16H2,1-3H3/b19-14-/t20?,23-/m1/s1
InChIKeyFNIFHXZMPMWKHN-CRGOCWFHSA-N
MW511.42 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate

tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate (PubChem CID 154717627) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate
PubChem CID154717627
Molecular FormulaC26H27BrN2O4
Molecular Weight511.42 g/mol
Exact Mass510.12
IUPAC Nametert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1/C(=C\Br)C(c2ccccc2)=C2C(=O)N(Cc3ccccc3)[C@@H]2C1CO
InChIInChI=1S/C26H27BrN2O4/c1-26(2,3)33-25(32)29-19(14-27)21(18-12-8-5-9-13-18)22-23(20(29)16-30)28(24(22)31)15-17-10-6-4-7-11-17/h4-14,20,23,30H,15-16H2,1-3H3/b19-14-/t20?,23-/m1/s1
InChIKeyFNIFHXZMPMWKHN-CRGOCWFHSA-N
XLogP4.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate?
The IUPAC name of tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate (CID 154717627) is tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate is CC(C)(C)OC(=O)N1/C(=C\Br)C(c2ccccc2)=C2C(=O)N(Cc3ccccc3)[C@@H]2C1CO.
What is the InChIKey of tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate?
The InChIKey is FNIFHXZMPMWKHN-CRGOCWFHSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-26(2,3)33-25(32)29-19(14-27)21(18-12-8-5-9-13-18)22-23(20(29)16-30)28(24(22)31)15-17-10-6-4-7-11-17/h4-14,20,23,30H,15-16H2,1-3H3/b19-14-/t20?,23-/m1/s1.
What are the key properties of tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate?
tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate has a molecular weight of 511.42 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate is sourced from PubChem (CID 154717627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).