benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate

C26H24N4O6 — CID 88760272

IUPACbenzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
SMILESCC(=O)C12C(=O)N(C(C(=O)OCc3ccccc3)=C(C)C)C1OC(=[N+]=[N-])N2C(=O)Cc1ccccc1
InChIInChI=1S/C26H24N4O6/c1-16(2)21(22(33)35-15-19-12-8-5-9-13-19)29-23(34)26(17(3)31)24(29)36-25(28-27)30(26)20(32)14-18-10-6-4-7-11-18/h4-13,24H,14-15H2,1-3H3
InChIKeyNGWGPHIWXVAYFA-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.21
Rot. Bonds7

About benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate

benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate (PubChem CID 88760272) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
PubChem CID88760272
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Namebenzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
SMILESCC(=O)C12C(=O)N(C(C(=O)OCc3ccccc3)=C(C)C)C1OC(=[N+]=[N-])N2C(=O)Cc1ccccc1
InChIInChI=1S/C26H24N4O6/c1-16(2)21(22(33)35-15-19-12-8-5-9-13-19)29-23(34)26(17(3)31)24(29)36-25(28-27)30(26)20(32)14-18-10-6-4-7-11-18/h4-13,24H,14-15H2,1-3H3
InChIKeyNGWGPHIWXVAYFA-UHFFFAOYSA-N
XLogP2.21
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate with MolForge

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Related Compounds

methyl 2-[1-acetyl-3-chloro-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
CID 70562075
benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54128149
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 22847863
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56610739
methyl 2-[3-(2-chloroacetyl)-7-oxo-1-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
CID 131711540
benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
CID 163764358
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 3-diazo-2-oxopropanoate
CID 75236887
(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
CID 14193462
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70590733
benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677162
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The IUPAC name of benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate (CID 88760272) is benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate is CC(=O)C12C(=O)N(C(C(=O)OCc3ccccc3)=C(C)C)C1OC(=[N+]=[N-])N2C(=O)Cc1ccccc1.
What is the InChIKey of benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
The InChIKey is NGWGPHIWXVAYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-16(2)21(22(33)35-15-19-12-8-5-9-13-19)29-23(34)26(17(3)31)24(29)36-25(28-27)30(26)20(32)14-18-10-6-4-7-11-18/h4-13,24H,14-15H2,1-3H3.
What are the key properties of benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate?
benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate has a molecular weight of 488.50 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 88760272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).