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

C15H23NO4 — CID 114391666

IUPAC4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
SMILESCC1CC2C(=O)N(C(CC(=O)O)C(C)(C)C)C(=O)C2C1
InChIInChI=1S/C15H23NO4/c1-8-5-9-10(6-8)14(20)16(13(9)19)11(7-12(17)18)15(2,3)4/h8-11H,5-7H2,1-4H3,(H,17,18)
InChIKeySQRIJPAZVFQSQV-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.91
Rot. Bonds3

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

4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid (PubChem CID 114391666) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
PubChem CID114391666
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
SMILESCC1CC2C(=O)N(C(CC(=O)O)C(C)(C)C)C(=O)C2C1
InChIInChI=1S/C15H23NO4/c1-8-5-9-10(6-8)14(20)16(13(9)19)11(7-12(17)18)15(2,3)4/h8-11H,5-7H2,1-4H3,(H,17,18)
InChIKeySQRIJPAZVFQSQV-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.91
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

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid
CID 104962883
3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid
CID 114391616
2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid
CID 114391620
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114008911
2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 107861671
2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 114512718
2-[2-(ethylamino)-3,3-dimethylbutyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513050
2-[[2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetyl]amino]acetic acid
CID 114391557
2-[1-(hydroxymethyl)cyclopropyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392860
3-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106353562
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
4,4-dimethyl-3-morpholin-4-ylpentanoic acid
CID 64526552

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid (CID 114391666) is 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid is CC1CC2C(=O)N(C(CC(=O)O)C(C)(C)C)C(=O)C2C1.
What is the InChIKey of 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid?
The InChIKey is SQRIJPAZVFQSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-8-5-9-10(6-8)14(20)16(13(9)19)11(7-12(17)18)15(2,3)4/h8-11H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid?
4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid is sourced from PubChem (CID 114391666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).