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

C18H17NO5 — CID 124780926

IUPAC(3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid
SMILESO=C(O)C[C@H](c1ccco1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C18H17NO5/c20-14(21)7-12(13-2-1-5-24-13)19-17(22)15-8-3-4-9(11-6-10(8)11)16(15)18(19)23/h1-5,8-12,15-16H,6-7H2,(H,20,21)/t8-,9-,10-,11-,12+,15-,16+/m0/s1
InChIKeyWSRODXSBDMJLOB-SVABSYFDSA-N
MW327.34 g/mol
LogP1.85
Rot. Bonds4

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

(3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid (PubChem CID 124780926) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid
PubChem CID124780926
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid
SMILESO=C(O)C[C@H](c1ccco1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C18H17NO5/c20-14(21)7-12(13-2-1-5-24-13)19-17(22)15-8-3-4-9(11-6-10(8)11)16(15)18(19)23/h1-5,8-12,15-16H,6-7H2,(H,20,21)/t8-,9-,10-,11-,12+,15-,16+/m0/s1
InChIKeyWSRODXSBDMJLOB-SVABSYFDSA-N
XLogP1.85
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate
CID 5152518
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 98278844
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 98166792
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoic acid
CID 99941949
(2R)-2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99984139
2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 124536568
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
CID 54775011
3-(furan-2-yl)-3-piperazin-1-ylpropanoic acid
CID 83823188
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-quinoxalin-6-ylpropanamide
CID 54775083
(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid?
The IUPAC name of (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid (CID 124780926) is (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid?
The canonical SMILES for (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid is O=C(O)C[C@H](c1ccco1)N1C(=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 (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid?
The InChIKey is WSRODXSBDMJLOB-SVABSYFDSA-N. The full InChI is InChI=1S/C18H17NO5/c20-14(21)7-12(13-2-1-5-24-13)19-17(22)15-8-3-4-9(11-6-10(8)11)16(15)18(19)23/h1-5,8-12,15-16H,6-7H2,(H,20,21)/t8-,9-,10-,11-,12+,15-,16+/m0/s1.
What are the key properties of (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid?
(3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid has a molecular weight of 327.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid is sourced from PubChem (CID 124780926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).