[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

C20H26N2O5 — CID 98362648

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESO=C(COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NC1CCCCCC1
InChIInChI=1S/C20H26N2O5/c23-15(21-14-5-3-1-2-4-6-14)11-27-16(24)10-22-19(25)17-12-7-8-13(9-12)18(17)20(22)26/h7-8,12-14,17-18H,1-6,9-11H2,(H,21,23)/t12-,13-,17-,18+/m0/s1
InChIKeyBFSJUKQTWLTOME-DSIZOQBWSA-N
MW374.44 g/mol
LogP1.18
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (PubChem CID 98362648) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
PubChem CID98362648
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESO=C(COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NC1CCCCCC1
InChIInChI=1S/C20H26N2O5/c23-15(21-14-5-3-1-2-4-6-14)11-27-16(24)10-22-19(25)17-12-7-8-13(9-12)18(17)20(22)26/h7-8,12-14,17-18H,1-6,9-11H2,(H,21,23)/t12-,13-,17-,18+/m0/s1
InChIKeyBFSJUKQTWLTOME-DSIZOQBWSA-N
XLogP1.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.18
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'}

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906852
[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776839
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906700
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124646863
(3,3-dimethyl-2-oxobutyl) 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98295341
N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98284387
[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 4194818
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7902260
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98641122
ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 55398630
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124581719

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (CID 98362648) is [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is O=C(COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The InChIKey is BFSJUKQTWLTOME-DSIZOQBWSA-N. The full InChI is InChI=1S/C20H26N2O5/c23-15(21-14-5-3-1-2-4-6-14)11-27-16(24)10-22-19(25)17-12-7-8-13(9-12)18(17)20(22)26/h7-8,12-14,17-18H,1-6,9-11H2,(H,21,23)/t12-,13-,17-,18+/m0/s1.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate has a molecular weight of 374.44 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is sourced from PubChem (CID 98362648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).