benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C30H30N2O3 — CID 70505931

IUPACbenzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1C(=CCN(Cc2ccccc2)Cc2ccccc2)CC2CC(=O)N21
InChIInChI=1S/C30H30N2O3/c33-28-19-27-18-26(29(32(27)28)30(34)35-22-25-14-8-3-9-15-25)16-17-31(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-16,27,29H,17-22H2
InChIKeyAOYSZWVOEUQKKC-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.73
Rot. Bonds9

About benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70505931) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70505931
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Namebenzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1C(=CCN(Cc2ccccc2)Cc2ccccc2)CC2CC(=O)N21
InChIInChI=1S/C30H30N2O3/c33-28-19-27-18-26(29(32(27)28)30(34)35-22-25-14-8-3-9-15-25)16-17-31(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-16,27,29H,17-22H2
InChIKeyAOYSZWVOEUQKKC-UHFFFAOYSA-N
XLogP4.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 57109845
benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70377664
benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70356149
benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70355572
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 25241082
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70505931) is benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(OCc1ccccc1)C1C(=CCN(Cc2ccccc2)Cc2ccccc2)CC2CC(=O)N21.
What is the InChIKey of benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AOYSZWVOEUQKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c33-28-19-27-18-26(29(32(27)28)30(34)35-22-25-14-8-3-9-15-25)16-17-31(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-16,27,29H,17-22H2.
What are the key properties of benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70505931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).