(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate

C12H14NO4- — CID 25181259

IUPAC(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESC[C@@H](C(=O)[O-])N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/p-1/t5-,6?,7?,8?,9?/m0/s1
InChIKeyREFMTLIXGKZVDF-OQOOARCMSA-M
MW236.25 g/mol
LogP-0.84
Rot. Bonds2

About (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate

(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (PubChem CID 25181259) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
PubChem CID25181259
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESC[C@@H](C(=O)[O-])N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/p-1/t5-,6?,7?,8?,9?/m0/s1
InChIKeyREFMTLIXGKZVDF-OQOOARCMSA-M
XLogP-0.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate 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
(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
2-cyclohexylhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2883105
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
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 11966079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The IUPAC name of (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (CID 25181259) is (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.
What is the SMILES notation for (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The canonical SMILES for (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is C[C@@H](C(=O)[O-])N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The InChIKey is REFMTLIXGKZVDF-OQOOARCMSA-M. The full InChI is InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/p-1/t5-,6?,7?,8?,9?/m0/s1.
What are the key properties of (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate has a molecular weight of 236.25 g/mol, XLogP of -0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is sourced from PubChem (CID 25181259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).