4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid

C19H20N2O5 — CID 98177293

IUPAC4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1
InChIInChI=1S/C19H20N2O5/c22-14(7-8-15(23)24)20-12-3-5-13(6-4-12)21-18(25)16-10-1-2-11(9-10)17(16)19(21)26/h3-6,10-11,16-17H,1-2,7-9H2,(H,20,22)(H,23,24)/t10-,11-,16+,17+/m0/s1
InChIKeyVKGITFIUIGCQGE-BNBDDXAPSA-N
MW356.38 g/mol
LogP2.03
Rot. Bonds5

About 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid

4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid (PubChem CID 98177293) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid
PubChem CID98177293
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1
InChIInChI=1S/C19H20N2O5/c22-14(7-8-15(23)24)20-12-3-5-13(6-4-12)21-18(25)16-10-1-2-11(9-10)17(16)19(21)26/h3-6,10-11,16-17H,1-2,7-9H2,(H,20,22)(H,23,24)/t10-,11-,16+,17+/m0/s1
InChIKeyVKGITFIUIGCQGE-BNBDDXAPSA-N
XLogP2.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]carbamoyl]benzoic acid
CID 11900775
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 23309059
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)benzamide
CID 56949897
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
CID 18555948
2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 21176100
N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide
CID 56795409
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 6567246
2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)acetamide
CID 7014575

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid (CID 98177293) is 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1.
What is the InChIKey of 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid?
The InChIKey is VKGITFIUIGCQGE-BNBDDXAPSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-14(7-8-15(23)24)20-12-3-5-13(6-4-12)21-18(25)16-10-1-2-11(9-10)17(16)19(21)26/h3-6,10-11,16-17H,1-2,7-9H2,(H,20,22)(H,23,24)/t10-,11-,16+,17+/m0/s1.
What are the key properties of 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid?
4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 98177293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).