2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide

C14H18N2O3 — CID 98304275

IUPAC2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C14H18N2O3/c1-2-15-10(17)7-16-13(18)11-8-3-4-9(6-5-8)12(11)14(16)19/h3-4,8-9,11-12H,2,5-7H2,1H3,(H,15,17)/t8-,9-,11-,12-/m0/s1
InChIKeyVMPFWOMVFGTYGX-QSFUFRPTSA-N
MW262.31 g/mol
LogP0.32
Rot. Bonds3

About 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide (PubChem CID 98304275) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide
PubChem CID98304275
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C14H18N2O3/c1-2-15-10(17)7-16-13(18)11-8-3-4-9(6-5-8)12(11)14(16)19/h3-4,8-9,11-12H,2,5-7H2,1H3,(H,15,17)/t8-,9-,11-,12-/m0/s1
InChIKeyVMPFWOMVFGTYGX-QSFUFRPTSA-N
XLogP0.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
CID 131971495
N-butyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 47099534
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 19133844
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide
CID 98304279
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98231042
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylpropyl)acetamide
CID 98869412
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-trimethylsilylethyl)acetamide
CID 102562408
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
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide
CID 98307452

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide?
The IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide (CID 98304275) is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide is CCNC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide?
The InChIKey is VMPFWOMVFGTYGX-QSFUFRPTSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-15-10(17)7-16-13(18)11-8-3-4-9(6-5-8)12(11)14(16)19/h3-4,8-9,11-12H,2,5-7H2,1H3,(H,15,17)/t8-,9-,11-,12-/m0/s1.
What are the key properties of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide?
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide has a molecular weight of 262.31 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide is sourced from PubChem (CID 98304275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).