2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid

C18H18N2O5 — CID 6567252

IUPAC2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H18N2O5/c21-13(19-12-4-2-1-3-11(12)18(24)25)8-20-16(22)14-9-5-6-10(7-9)15(14)17(20)23/h1-4,9-10,14-15H,5-8H2,(H,19,21)(H,24,25)/t9-,10-,14-,15-/m0/s1
InChIKeyVPVJMOXWDSXDAW-CHPZLBCBSA-N
MW342.35 g/mol
LogP1.35
Rot. Bonds4

About 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid

2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid (PubChem CID 6567252) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
PubChem CID6567252
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H18N2O5/c21-13(19-12-4-2-1-3-11(12)18(24)25)8-20-16(22)14-9-5-6-10(7-9)15(14)17(20)23/h1-4,9-10,14-15H,5-8H2,(H,19,21)(H,24,25)/t9-,10-,14-,15-/m0/s1
InChIKeyVPVJMOXWDSXDAW-CHPZLBCBSA-N
XLogP1.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate
CID 11894243
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(2-methoxyphenyl)acetamide
CID 2936859
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
2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 126210848
methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 1330975
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
[2-(2-chloroanilino)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175642
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-naphthalen-1-ylpropanamide
CID 50904275
[2-(2-ethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98324225
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)acetamide
CID 98139003

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid (CID 6567252) is 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid?
The InChIKey is VPVJMOXWDSXDAW-CHPZLBCBSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-13(19-12-4-2-1-3-11(12)18(24)25)8-20-16(22)14-9-5-6-10(7-9)15(14)17(20)23/h1-4,9-10,14-15H,5-8H2,(H,19,21)(H,24,25)/t9-,10-,14-,15-/m0/s1.
What are the key properties of 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid?
2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 6567252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).