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

C14H16N2O5 — CID 98147880

IUPAC(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-6(14(20)21)15-9(17)5-16-12(18)10-7-2-3-8(4-7)11(10)13(16)19/h2-3,6-8,10-11H,4-5H2,1H3,(H,15,17)(H,20,21)/t6-,7+,8+,10-,11+/m1/s1
InChIKeyRSOIQCTVIRRQNW-PFJOQIIDSA-N
MW292.29 g/mol
LogP-0.62
Rot. Bonds4

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

(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid (PubChem CID 98147880) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid
PubChem CID98147880
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-6(14(20)21)15-9(17)5-16-12(18)10-7-2-3-8(4-7)11(10)13(16)19/h2-3,6-8,10-11H,4-5H2,1H3,(H,15,17)(H,20,21)/t6-,7+,8+,10-,11+/m1/s1
InChIKeyRSOIQCTVIRRQNW-PFJOQIIDSA-N
XLogP-0.62
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid (CID 98147880) is (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid is C[C@@H](NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid?
The InChIKey is RSOIQCTVIRRQNW-PFJOQIIDSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-6(14(20)21)15-9(17)5-16-12(18)10-7-2-3-8(4-7)11(10)13(16)19/h2-3,6-8,10-11H,4-5H2,1H3,(H,15,17)(H,20,21)/t6-,7+,8+,10-,11+/m1/s1.
What are the key properties of (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid?
(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 98147880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).