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

C14H25NO3 — CID 107704686

IUPAC2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1CCCCCCO
InChIInChI=1S/C14H25NO3/c16-9-4-2-1-3-8-15-10-11-6-5-7-12(11)13(15)14(17)18/h11-13,16H,1-10H2,(H,17,18)
InChIKeyIXTIGGFHNHWBRS-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.72
Rot. Bonds7

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

2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 107704686) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID107704686
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1CCCCCCO
InChIInChI=1S/C14H25NO3/c16-9-4-2-1-3-8-15-10-11-6-5-7-12(11)13(15)14(17)18/h11-13,16H,1-10H2,(H,17,18)
InChIKeyIXTIGGFHNHWBRS-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 107704686) is 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1CCCCCCO.
What is the InChIKey of 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is IXTIGGFHNHWBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c16-9-4-2-1-3-8-15-10-11-6-5-7-12(11)13(15)14(17)18/h11-13,16H,1-10H2,(H,17,18).
What are the key properties of 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 107704686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).