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

C16H15NO6 — CID 98152411

IUPAC2-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C1=O
InChIInChI=1S/C16H15NO6/c18-12-7-5-8(13(12)19)11-10(7)14(20)17(15(11)21)9-4-2-1-3-6(9)16(22)23/h1-4,7-8,10-13,18-19H,5H2,(H,22,23)/t7-,8-,10-,11-,12-,13-/m0/s1
InChIKeyZCVZLFODMQEZFF-XBDZVADHSA-N
MW317.30 g/mol
LogP-0.14
Rot. Bonds2

About 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

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 (PubChem CID 98152411) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
PubChem CID98152411
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name2-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C1=O
InChIInChI=1S/C16H15NO6/c18-12-7-5-8(13(12)19)11-10(7)14(20)17(15(11)21)9-4-2-1-3-6(9)16(22)23/h1-4,7-8,10-13,18-19H,5H2,(H,22,23)/t7-,8-,10-,11-,12-,13-/m0/s1
InChIKeyZCVZLFODMQEZFF-XBDZVADHSA-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 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 with MolForge

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Related Compounds

(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11913740
(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7006863
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 22292557
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
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
8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2843875
(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124753728
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3448841
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98136328
2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid
CID 21076113
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is ZCVZLFODMQEZFF-XBDZVADHSA-N. The full InChI is InChI=1S/C16H15NO6/c18-12-7-5-8(13(12)19)11-10(7)14(20)17(15(11)21)9-4-2-1-3-6(9)16(22)23/h1-4,7-8,10-13,18-19H,5H2,(H,22,23)/t7-,8-,10-,11-,12-,13-/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 98152411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).