2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H20N2O3 — CID 102895662

IUPAC2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1c(N)cccc1C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-9-11(5-3-7-13(9)17)15(19)18-8-10-4-2-6-12(10)14(18)16(20)21/h3,5,7,10,12,14H,2,4,6,8,17H2,1H3,(H,20,21)
InChIKeyZIIBSIVWHDXRTH-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.90
Rot. Bonds2

About 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895662) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895662
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1c(N)cccc1C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-9-11(5-3-7-13(9)17)15(19)18-8-10-4-2-6-12(10)14(18)16(20)21/h3,5,7,10,12,14H,2,4,6,8,17H2,1H3,(H,20,21)
InChIKeyZIIBSIVWHDXRTH-UHFFFAOYSA-N
XLogP1.90
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895662) is 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cc1c(N)cccc1C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is ZIIBSIVWHDXRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-11(5-3-7-13(9)17)15(19)18-8-10-4-2-6-12(10)14(18)16(20)21/h3,5,7,10,12,14H,2,4,6,8,17H2,1H3,(H,20,21).
What are the key properties of 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).