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

C11H13NO4 — CID 114512813

IUPAC2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C2CCCC2C1=O)C(=O)O
InChIInChI=1S/C11H13NO4/c1-6(11(15)16)5-12-9(13)7-3-2-4-8(7)10(12)14/h7-8H,1-5H2,(H,15,16)
InChIKeyZJBVKEQWRPPLSS-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.41
Rot. Bonds3

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

2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid (PubChem CID 114512813) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid
PubChem CID114512813
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C2CCCC2C1=O)C(=O)O
InChIInChI=1S/C11H13NO4/c1-6(11(15)16)5-12-9(13)7-3-2-4-8(7)10(12)14/h7-8H,1-5H2,(H,15,16)
InChIKeyZJBVKEQWRPPLSS-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513680
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 7335027
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661
4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230156
2-(4-chlorobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512946
2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid
CID 130878180
4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 79526416
2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 167284172
2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512967
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513836
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid (CID 114512813) is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid is C=C(CN1C(=O)C2CCCC2C1=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid?
The InChIKey is ZJBVKEQWRPPLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6(11(15)16)5-12-9(13)7-3-2-4-8(7)10(12)14/h7-8H,1-5H2,(H,15,16).
What are the key properties of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid?
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.41, 3 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)methyl]prop-2-enoic acid is sourced from PubChem (CID 114512813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).