2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H20N2O3 — CID 114391454

IUPAC2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCOc1ccc(N)cc1CN1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C16H20N2O3/c1-9-5-12-13(6-9)16(20)18(15(12)19)8-10-7-11(17)3-4-14(10)21-2/h3-4,7,9,12-13H,5-6,8,17H2,1-2H3
InChIKeyODERRDMROZMKCH-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.81
Rot. Bonds3

About 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114391454) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114391454
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCOc1ccc(N)cc1CN1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C16H20N2O3/c1-9-5-12-13(6-9)16(20)18(15(12)19)8-10-7-11(17)3-4-14(10)21-2/h3-4,7,9,12-13H,5-6,8,17H2,1-2H3
InChIKeyODERRDMROZMKCH-UHFFFAOYSA-N
XLogP1.81
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-chlorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512183
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
CID 43447450
4-[(5-amino-2-methoxyphenyl)methyl]morpholine-3,5-dione
CID 61328540
2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513880
5-amino-1-[(5-chloro-2-methoxyphenyl)methyl]-3H-indol-2-one
CID 43646691
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589
1-[(5-amino-2-methoxyphenyl)methyl]imidazolidin-2-one
CID 61014700
8-[(5-amino-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63764113
1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178939
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 43581167
1-[(5-acetyl-2-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79179153
[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 43134614

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114391454) is 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is COc1ccc(N)cc1CN1C(=O)C2CC(C)CC2C1=O.
What is the InChIKey of 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is ODERRDMROZMKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-5-12-13(6-9)16(20)18(15(12)19)8-10-7-11(17)3-4-14(10)21-2/h3-4,7,9,12-13H,5-6,8,17H2,1-2H3.
What are the key properties of 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 288.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114391454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).