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

C13H22N2O3 — CID 102889811

IUPAC2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)NC(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-13(2,3)14-12(18)15-7-8-5-4-6-9(8)10(15)11(16)17/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyZXYGOLKLGPJGKZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.68
Rot. Bonds1

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

2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102889811) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102889811
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)NC(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-13(2,3)14-12(18)15-7-8-5-4-6-9(8)10(15)11(16)17/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyZXYGOLKLGPJGKZ-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102889811) is 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(C)(C)NC(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is ZXYGOLKLGPJGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)14-12(18)15-7-8-5-4-6-9(8)10(15)11(16)17/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102889811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).