2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid

C12H13NO4 — CID 6360147

IUPAC2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
SMILESC[C@@]12C(=O)N(CC(=O)O)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H13NO4/c1-12-7-3-2-6(4-7)9(12)10(16)13(11(12)17)5-8(14)15/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)/t6-,7-,9+,12+/m1/s1
InChIKeyKLXUFFRUHFHLGC-PAXXAINBSA-N
MW235.24 g/mol
LogP0.27
Rot. Bonds2

About 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid

2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid (PubChem CID 6360147) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
PubChem CID6360147
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
SMILESC[C@@]12C(=O)N(CC(=O)O)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H13NO4/c1-12-7-3-2-6(4-7)9(12)10(16)13(11(12)17)5-8(14)15/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)/t6-,7-,9+,12+/m1/s1
InChIKeyKLXUFFRUHFHLGC-PAXXAINBSA-N
XLogP0.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 98063674
2-[(1R,2S,6R,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 23198030
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1308998
ethyl 4-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98049178
(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23351858
3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid
CID 67702528
3-[(1S,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 11880654
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98049187
(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7099604

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid (CID 6360147) is 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid is C[C@@]12C(=O)N(CC(=O)O)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid?
The InChIKey is KLXUFFRUHFHLGC-PAXXAINBSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12-7-3-2-6(4-7)9(12)10(16)13(11(12)17)5-8(14)15/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)/t6-,7-,9+,12+/m1/s1.
What are the key properties of 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid?
2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid is sourced from PubChem (CID 6360147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).