4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid

C16H19NO4 — CID 2288647

IUPAC4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C16H19NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h1-2,8-13H,3-7H2,(H,20,21)/t8?,9-,10+,11?,12+,13-
InChIKeySDTFQIMYPZKAPR-JYGJSRPISA-N
MW289.33 g/mol
LogP1.44
Rot. Bonds2

About 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid

4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 2288647) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
PubChem CID2288647
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C16H19NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h1-2,8-13H,3-7H2,(H,20,21)/t8?,9-,10+,11?,12+,13-
InChIKeySDTFQIMYPZKAPR-JYGJSRPISA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.44
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

6-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)hexanoic acid
CID 2790629
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)cyclohexanecarboxylic acid
CID 2915512
5-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2h-4,7methanoisoindol-2-yl)pentanoic acid
CID 64060730
rel-6-((3aR,4R,7S,7aS)-1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)hexanoic acid
CID 1580699
6-[(4R,7S)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]hexanoic acid
CID 16411166
4-[1-(4-Hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67740726
6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoic acid
CID 122595090
6-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoic acid
CID 1916212
6-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoic acid
CID 1916214
6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoic acid
CID 1916216
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 2288646
3,3-dimethyl-2-oxobutyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)cyclohexanecarboxylate
CID 3654595

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid (CID 2288647) is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1.
What is the InChIKey of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SDTFQIMYPZKAPR-JYGJSRPISA-N. The full InChI is InChI=1S/C16H19NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h1-2,8-13H,3-7H2,(H,20,21)/t8?,9-,10+,11?,12+,13-.
What are the key properties of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid?
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2288647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).