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

C9H11NO4 — CID 103979231

IUPAC2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C9H11NO4/c11-7(12)4-10-8(13)5-2-1-3-6(5)9(10)14/h5-6H,1-4H2,(H,11,12)
InChIKeyMGHNWYUYDYWKPR-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.14
Rot. Bonds2

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

2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid (PubChem CID 103979231) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
PubChem CID103979231
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C9H11NO4/c11-7(12)4-10-8(13)5-2-1-3-6(5)9(10)14/h5-6H,1-4H2,(H,11,12)
InChIKeyMGHNWYUYDYWKPR-UHFFFAOYSA-N
XLogP-0.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.14
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

(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-fluoro-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
CID 114512703
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512793
ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
CID 114512794
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512862
2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
CID 73132534
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 1559876
3-Oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 90419680
2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 131984517
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 7115205
2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11880233

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid?
The IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid (CID 103979231) is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid is O=C(O)CN1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid?
The InChIKey is MGHNWYUYDYWKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-7(12)4-10-8(13)5-2-1-3-6(5)9(10)14/h5-6H,1-4H2,(H,11,12).
What are the key properties of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid?
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid has a molecular weight of 197.19 g/mol, XLogP of -0.14, 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)acetic acid is sourced from PubChem (CID 103979231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).