3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid

C14H15NO4 — CID 99940909

IUPAC3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C14H15NO4/c16-10(17)3-4-15-13(18)11-6-1-2-7(9-5-8(6)9)12(11)14(15)19/h1-2,6-9,11-12H,3-5H2,(H,16,17)/t6-,7-,8+,9+,11+,12+/m1/s1
InChIKeyQVKBNBWTDBEIPL-LSCFAHOCSA-N
MW261.28 g/mol
LogP0.51
Rot. Bonds3

About 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid

3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid (PubChem CID 99940909) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
PubChem CID99940909
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C14H15NO4/c16-10(17)3-4-15-13(18)11-6-1-2-7(9-5-8(6)9)12(11)14(15)19/h1-2,6-9,11-12H,3-5H2,(H,16,17)/t6-,7-,8+,9+,11+,12+/m1/s1
InChIKeyQVKBNBWTDBEIPL-LSCFAHOCSA-N
XLogP0.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid?
The IUPAC name of 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid (CID 99940909) is 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid is O=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O.
What is the InChIKey of 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid?
The InChIKey is QVKBNBWTDBEIPL-LSCFAHOCSA-N. The full InChI is InChI=1S/C14H15NO4/c16-10(17)3-4-15-13(18)11-6-1-2-7(9-5-8(6)9)12(11)14(15)19/h1-2,6-9,11-12H,3-5H2,(H,16,17)/t6-,7-,8+,9+,11+,12+/m1/s1.
What are the key properties of 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid?
3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid is sourced from PubChem (CID 99940909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).