ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate

C28H32N2O5 — CID 19241527

IUPACethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)N1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C28H32N2O5/c1-5-35-25(33)19-13-9-10-14-21(19)29-23(31)22(17-18-11-7-6-8-12-18)30-24(32)20-15-16-28(4,26(30)34)27(20,2)3/h6-14,20,22H,5,15-17H2,1-4H3,(H,29,31)
InChIKeyWAAVHSDNWSNKLP-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.22
Rot. Bonds7

About ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate

ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate (PubChem CID 19241527) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate
PubChem CID19241527
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nameethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)N1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C28H32N2O5/c1-5-35-25(33)19-13-9-10-14-21(19)29-23(31)22(17-18-11-7-6-8-12-18)30-24(32)20-15-16-28(4,26(30)34)27(20,2)3/h6-14,20,22H,5,15-17H2,1-4H3,(H,29,31)
InChIKeyWAAVHSDNWSNKLP-UHFFFAOYSA-N
XLogP4.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-1-yl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241605
N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241511
N-(4-ethoxyphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241516
N-(3-methylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241494
N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241561
ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19241691
N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241488
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241589
2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19241565
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241612
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate (CID 19241527) is ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)N1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate?
The InChIKey is WAAVHSDNWSNKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-5-35-25(33)19-13-9-10-14-21(19)29-23(31)22(17-18-11-7-6-8-12-18)30-24(32)20-15-16-28(4,26(30)34)27(20,2)3/h6-14,20,22H,5,15-17H2,1-4H3,(H,29,31).
What are the key properties of ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate?
ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate has a molecular weight of 476.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 19241527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).