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

C16H25NO4 — CID 114391620

IUPAC2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid
SMILESCC1CC2C(=O)N(C(C)CCCC(C)C(=O)O)C(=O)C2C1
InChIInChI=1S/C16H25NO4/c1-9-7-12-13(8-9)15(19)17(14(12)18)11(3)6-4-5-10(2)16(20)21/h9-13H,4-8H2,1-3H3,(H,20,21)
InChIKeySXIZUMHGSNILRR-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.30
Rot. Bonds6

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

2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid (PubChem CID 114391620) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid
PubChem CID114391620
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid
SMILESCC1CC2C(=O)N(C(C)CCCC(C)C(=O)O)C(=O)C2C1
InChIInChI=1S/C16H25NO4/c1-9-7-12-13(8-9)15(19)17(14(12)18)11(3)6-4-5-10(2)16(20)21/h9-13H,4-8H2,1-3H3,(H,20,21)
InChIKeySXIZUMHGSNILRR-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.30
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

6-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylheptanoic acid
CID 103499678
2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid
CID 65284889
6-(3,5-dioxomorpholin-4-yl)-2-methylheptanoic acid
CID 65285337
3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid
CID 114391616
6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid
CID 79695121
4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
CID 114391666
2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 114512718
2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 107861671
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid
CID 114512304
2-(1-amino-3-methoxypropan-2-yl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114155495
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylheptanoic acid
CID 65285270

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid?
The IUPAC name of 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid (CID 114391620) is 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid?
The canonical SMILES for 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid is CC1CC2C(=O)N(C(C)CCCC(C)C(=O)O)C(=O)C2C1.
What is the InChIKey of 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid?
The InChIKey is SXIZUMHGSNILRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-9-7-12-13(8-9)15(19)17(14(12)18)11(3)6-4-5-10(2)16(20)21/h9-13H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid?
2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid is sourced from PubChem (CID 114391620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).