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

C15H18NO4- — CID 7007434

IUPAC6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/p-1/t9-,10-,12-,13-/m1/s1
InChIKeyJAWZRFZAOPGTPT-FPQZTECRSA-M
MW276.31 g/mol
LogP0.10
Rot. Bonds6

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

6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate (PubChem CID 7007434) has the molecular formula C15H18NO4- and a molecular weight of 276.31 g/mol. Its IUPAC name is 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate.

Molecular Properties

Compound Name6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
PubChem CID7007434
Molecular FormulaC15H18NO4-
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/p-1/t9-,10-,12-,13-/m1/s1
InChIKeyJAWZRFZAOPGTPT-FPQZTECRSA-M
XLogP0.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mgk 264
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(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-acetic acid
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2-Ethyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
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CID 94343
3-(3a-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 3245308
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 2793407
2-(2-(dimethylamino)ethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 547574
2-Norbornene-5,6-dicarboximide, N-(diethylaminoethyl)-
CID 95704
2-Pentyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 36432
4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(2-(diethylamino)ethyl)-, monohydrochloride
CID 217690

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?
The IUPAC name of 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate (CID 7007434) is 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate.
What is the SMILES notation for 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?
The canonical SMILES for 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate is O=C([O-])CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?
The InChIKey is JAWZRFZAOPGTPT-FPQZTECRSA-M. The full InChI is InChI=1S/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/p-1/t9-,10-,12-,13-/m1/s1.
What are the key properties of 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?
6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate has a molecular weight of 276.31 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate is sourced from PubChem (CID 7007434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).