ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate

C20H27N3O5 — CID 98236396

IUPACethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C20H27N3O5/c1-2-28-20(27)22-8-5-14(6-9-22)21-15(24)7-10-23-18(25)16-12-3-4-13(11-12)17(16)19(23)26/h3-4,12-14,16-17H,2,5-11H2,1H3,(H,21,24)/t12-,13-,16-,17-/m0/s1
InChIKeyJRKZFRRAYVKIKE-PYTWLRIVSA-N
MW389.45 g/mol
LogP0.92
Rot. Bonds5

About ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate (PubChem CID 98236396) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate
PubChem CID98236396
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C20H27N3O5/c1-2-28-20(27)22-8-5-14(6-9-22)21-15(24)7-10-23-18(25)16-12-3-4-13(11-12)17(16)19(23)26/h3-4,12-14,16-17H,2,5-11H2,1H3,(H,21,24)/t12-,13-,16-,17-/m0/s1
InChIKeyJRKZFRRAYVKIKE-PYTWLRIVSA-N
XLogP0.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide
CID 98613004
3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide
CID 11859382
ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoylamino]piperidine-1-carboxylate
CID 31844794
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 19133844
ethyl 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]piperidine-1-carboxylate
CID 31369313
ethyl 4-[3-(cyclopropylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 51077572
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
ethyl 4-[3-(4-formylpiperazin-1-yl)propanoylamino]piperidine-1-carboxylate
CID 109017978
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 6924586
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98423828

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate (CID 98236396) is ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1.
What is the InChIKey of ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate?
The InChIKey is JRKZFRRAYVKIKE-PYTWLRIVSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-2-28-20(27)22-8-5-14(6-9-22)21-15(24)7-10-23-18(25)16-12-3-4-13(11-12)17(16)19(23)26/h3-4,12-14,16-17H,2,5-11H2,1H3,(H,21,24)/t12-,13-,16-,17-/m0/s1.
What are the key properties of ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 98236396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).