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

C11H13NO4 — CID 7115205

IUPAC2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5-,6-,8-,9+/m0/s1
InChIKeyVYOORNQXSKWLPQ-UXXCCHNYSA-N
MW223.23 g/mol
LogP0.10
Rot. Bonds2

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

2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid (PubChem CID 7115205) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
PubChem CID7115205
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5-,6-,8-,9+/m0/s1
InChIKeyVYOORNQXSKWLPQ-UXXCCHNYSA-N
XLogP0.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-2-((3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 1933963
4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)butanoic acid
CID 315872
(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetic acid
CID 315867
2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid
CID 40429129
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
CID 25181259
2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoic acid
CID 315870
2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentanedioic acid
CID 315873
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoic acid
CID 25181260
(2R)-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 1559877
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 1933962
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
CID 11972253
2-(1,3-Dioxohexahydro-1H-4,7-methanoisoindol-2(3H)-yl)propanoic acid
CID 315868

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid?
The IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid (CID 7115205) is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid?
The canonical SMILES for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid is O=C(O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid?
The InChIKey is VYOORNQXSKWLPQ-UXXCCHNYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5-,6-,8-,9+/m0/s1.
What are the key properties of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid?
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid has a molecular weight of 223.23 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid is sourced from PubChem (CID 7115205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).