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

C14H23NO3 — CID 102890947

IUPAC2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCC(C)CC(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-9(2)7-12(16)15-8-10-5-4-6-11(10)13(15)14(17)18/h9-11,13H,3-8H2,1-2H3,(H,17,18)
InChIKeyXDVHXCVRKPOJSX-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.13
Rot. Bonds4

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

2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890947) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890947
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCC(C)CC(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-9(2)7-12(16)15-8-10-5-4-6-11(10)13(15)14(17)18/h9-11,13H,3-8H2,1-2H3,(H,17,18)
InChIKeyXDVHXCVRKPOJSX-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890947) is 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CCC(C)CC(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is XDVHXCVRKPOJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-9(2)7-12(16)15-8-10-5-4-6-11(10)13(15)14(17)18/h9-11,13H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).