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

C16H17NO4 — CID 103979379

IUPAC3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C(=O)C3CCCC3C2=O)cc1
InChIInChI=1S/C16H17NO4/c18-14(19)9-6-10-4-7-11(8-5-10)17-15(20)12-2-1-3-13(12)16(17)21/h4-5,7-8,12-13H,1-3,6,9H2,(H,18,19)
InChIKeyKSEPBBYHKDUUAG-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.99
Rot. Bonds4

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

3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid (PubChem CID 103979379) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid
PubChem CID103979379
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C(=O)C3CCCC3C2=O)cc1
InChIInChI=1S/C16H17NO4/c18-14(19)9-6-10-4-7-11(8-5-10)17-15(20)12-2-1-3-13(12)16(17)21/h4-5,7-8,12-13H,1-3,6,9H2,(H,18,19)
InChIKeyKSEPBBYHKDUUAG-UHFFFAOYSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid (CID 103979379) is 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(N2C(=O)C3CCCC3C2=O)cc1.
What is the InChIKey of 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid?
The InChIKey is KSEPBBYHKDUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14(19)9-6-10-4-7-11(8-5-10)17-15(20)12-2-1-3-13(12)16(17)21/h4-5,7-8,12-13H,1-3,6,9H2,(H,18,19).
What are the key properties of 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid?
3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 103979379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).