4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid

C16H15NO6 — CID 27109655

IUPAC4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)cc1
InChIInChI=1S/C16H15NO6/c18-12-8-5-9(13(12)19)11-10(8)14(20)17(15(11)21)7-3-1-6(2-4-7)16(22)23/h1-4,8-13,18-19H,5H2,(H,22,23)/t8-,9+,10-,11-,12-,13+/m1/s1
InChIKeySILMRXCWZDWYNF-KALVJPODSA-N
MW317.30 g/mol
LogP-0.14
Rot. Bonds2

About 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid

4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid (PubChem CID 27109655) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
PubChem CID27109655
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)cc1
InChIInChI=1S/C16H15NO6/c18-12-8-5-9(13(12)19)11-10(8)14(20)17(15(11)21)7-3-1-6(2-4-7)16(22)23/h1-4,8-13,18-19H,5H2,(H,22,23)/t8-,9+,10-,11-,12-,13+/m1/s1
InChIKeySILMRXCWZDWYNF-KALVJPODSA-N
XLogP-0.14
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid with MolForge

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Related Compounds

4-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152415
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid
CID 6420984
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 6566813
2-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152411

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The IUPAC name of 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid (CID 27109655) is 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)cc1.
What is the InChIKey of 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The InChIKey is SILMRXCWZDWYNF-KALVJPODSA-N. The full InChI is InChI=1S/C16H15NO6/c18-12-8-5-9(13(12)19)11-10(8)14(20)17(15(11)21)7-3-1-6(2-4-7)16(22)23/h1-4,8-13,18-19H,5H2,(H,22,23)/t8-,9+,10-,11-,12-,13+/m1/s1.
What are the key properties of 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid has a molecular weight of 317.30 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is sourced from PubChem (CID 27109655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).