2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid

C10H13NO4 — CID 103979235

IUPAC2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C10H13NO4/c1-5(10(14)15)11-8(12)6-3-2-4-7(6)9(11)13/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyHBHBVHUUQDBSEU-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.24
Rot. Bonds2

About 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid

2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid (PubChem CID 103979235) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
PubChem CID103979235
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C10H13NO4/c1-5(10(14)15)11-8(12)6-3-2-4-7(6)9(11)13/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyHBHBVHUUQDBSEU-UHFFFAOYSA-N
XLogP0.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(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
(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
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
(2R)-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 11966086
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
CID 113361213
3,3,3-trifluoro-2-methyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 114391635
2-fluoro-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
CID 114512703

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid?
The IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid (CID 103979235) is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid?
The canonical SMILES for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid is CC(C(=O)O)N1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid?
The InChIKey is HBHBVHUUQDBSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5(10(14)15)11-8(12)6-3-2-4-7(6)9(11)13/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid?
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid is sourced from PubChem (CID 103979235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).