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

C15H23NO4 — CID 103979342

IUPAC3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)CN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C15H23NO4/c1-9(2)6-10(7-13(17)18)8-16-14(19)11-4-3-5-12(11)15(16)20/h9-12H,3-8H2,1-2H3,(H,17,18)
InChIKeyQGBKPPUEIUWTBA-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.91
Rot. Bonds6

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

3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid (PubChem CID 103979342) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid
PubChem CID103979342
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)CN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C15H23NO4/c1-9(2)6-10(7-13(17)18)8-16-14(19)11-4-3-5-12(11)15(16)20/h9-12H,3-8H2,1-2H3,(H,17,18)
InChIKeyQGBKPPUEIUWTBA-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65221705
2-[(2R)-2-aminopropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 104931620
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472871
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanedioic acid
CID 103979371
5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid
CID 83091003
3-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]-5-methylhexanoic acid
CID 79884843
(3S)-5-methyl-3-[[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]methyl]hexanoic acid
CID 106258173
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropanamide
CID 106172344
3-[(cycloheptylamino)methyl]-5-methylhexanoic acid
CID 82932880
(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 119368157
2-[3-methyl-2-(methylamino)pentyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513395
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid (CID 103979342) is 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)CN1C(=O)C2CCCC2C1=O.
What is the InChIKey of 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid?
The InChIKey is QGBKPPUEIUWTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9(2)6-10(7-13(17)18)8-16-14(19)11-4-3-5-12(11)15(16)20/h9-12H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid?
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 103979342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).