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

C14H21NO4 — CID 114391616

IUPAC3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid
SMILESCC1CC2C(=O)N(CC(C(=O)O)C(C)C)C(=O)C2C1
InChIInChI=1S/C14H21NO4/c1-7(2)11(14(18)19)6-15-12(16)9-4-8(3)5-10(9)13(15)17/h7-11H,4-6H2,1-3H3,(H,18,19)
InChIKeyRRAAZQOXWLQVKA-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.37
Rot. Bonds4

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

3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid (PubChem CID 114391616) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid
PubChem CID114391616
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid
SMILESCC1CC2C(=O)N(CC(C(=O)O)C(C)C)C(=O)C2C1
InChIInChI=1S/C14H21NO4/c1-7(2)11(14(18)19)6-15-12(16)9-4-8(3)5-10(9)13(15)17/h7-11H,4-6H2,1-3H3,(H,18,19)
InChIKeyRRAAZQOXWLQVKA-UHFFFAOYSA-N
XLogP1.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.37
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-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid
CID 102689407
2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 114512718
2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-methylbutanoic acid
CID 65221997
2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512943
2-[2-(ethylamino)-3,3-dimethylbutyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513050
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpentanoic acid
CID 82683818
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid
CID 64835516
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-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid
CID 114391620
3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513834
2-acetamido-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoic acid
CID 64837173

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid (CID 114391616) is 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid is CC1CC2C(=O)N(CC(C(=O)O)C(C)C)C(=O)C2C1.
What is the InChIKey of 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid?
The InChIKey is RRAAZQOXWLQVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-7(2)11(14(18)19)6-15-12(16)9-4-8(3)5-10(9)13(15)17/h7-11H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid?
3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid is sourced from PubChem (CID 114391616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).