octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

C30H41NO3 — CID 14699679

IUPACoctyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccc2ccccc2c1
InChIInChI=1S/C30H41NO3/c1-2-3-4-5-6-9-20-34-30(33)28-22-26-15-11-16-27(26)31(28)29(32)17-10-12-23-18-19-24-13-7-8-14-25(24)21-23/h7-8,13-14,18-19,21,26-28H,2-6,9-12,15-17,20,22H2,1H3/t26-,27-,28-/m0/s1
InChIKeyBSFXXXXEKUBBAU-KCHLEUMXSA-N
MW463.66 g/mol
LogP6.84
Rot. Bonds12

About octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 14699679) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameoctyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID14699679
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Nameoctyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccc2ccccc2c1
InChIInChI=1S/C30H41NO3/c1-2-3-4-5-6-9-20-34-30(33)28-22-26-15-11-16-27(26)31(28)29(32)17-10-12-23-18-19-24-13-7-8-14-25(24)21-23/h7-8,13-14,18-19,21,26-28H,2-6,9-12,15-17,20,22H2,1H3/t26-,27-,28-/m0/s1
InChIKeyBSFXXXXEKUBBAU-KCHLEUMXSA-N
XLogP6.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 14699679) is octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccc2ccccc2c1.
What is the InChIKey of octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is BSFXXXXEKUBBAU-KCHLEUMXSA-N. The full InChI is InChI=1S/C30H41NO3/c1-2-3-4-5-6-9-20-34-30(33)28-22-26-15-11-16-27(26)31(28)29(32)17-10-12-23-18-19-24-13-7-8-14-25(24)21-23/h7-8,13-14,18-19,21,26-28H,2-6,9-12,15-17,20,22H2,1H3/t26-,27-,28-/m0/s1.
What are the key properties of octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 463.66 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 14699679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).