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

C15H21NO4 — CID 138963820

IUPAC(2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C15H21NO4/c1-15(2,3)11(14(19)20)16-12(17)9-7-4-5-8(6-7)10(9)13(16)18/h7-11H,4-6H2,1-3H3,(H,19,20)/t7-,8+,9-,10+,11-/m1/s1
InChIKeyHSZSWONHRSJNJU-NZHYYXIDSA-N
MW279.34 g/mol
LogP1.52
Rot. Bonds2

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

(2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid (PubChem CID 138963820) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid
PubChem CID138963820
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C15H21NO4/c1-15(2,3)11(14(19)20)16-12(17)9-7-4-5-8(6-7)10(9)13(16)18/h7-11H,4-6H2,1-3H3,(H,19,20)/t7-,8+,9-,10+,11-/m1/s1
InChIKeyHSZSWONHRSJNJU-NZHYYXIDSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic 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
5-Amino-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-5-oxopentanoic acid
CID 315878
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid (CID 138963820) is (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid?
The InChIKey is HSZSWONHRSJNJU-NZHYYXIDSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)11(14(19)20)16-12(17)9-7-4-5-8(6-7)10(9)13(16)18/h7-11H,4-6H2,1-3H3,(H,19,20)/t7-,8+,9-,10+,11-/m1/s1.
What are the key properties of (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid?
(2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 138963820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).