5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H28N2 — CID 66211566

IUPAC5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCCCC(C)N1CC2CNCC2C1
InChIInChI=1S/C14H28N2/c1-3-4-5-6-7-12(2)16-10-13-8-15-9-14(13)11-16/h12-15H,3-11H2,1-2H3
InChIKeyLTWBYZHNBNIHMC-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.50
Rot. Bonds6

About 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66211566) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66211566
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCCCC(C)N1CC2CNCC2C1
InChIInChI=1S/C14H28N2/c1-3-4-5-6-7-12(2)16-10-13-8-15-9-14(13)11-16/h12-15H,3-11H2,1-2H3
InChIKeyLTWBYZHNBNIHMC-UHFFFAOYSA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

4-methyl-5-nonan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213400
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CID 62200461
4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208974
3-nonan-2-yl-1,3-oxazetidine
CID 134510422
1-heptan-2-ylpiperazine
CID 61464712
1-dodecan-2-ylpyrrolidine
CID 70871228
(3aS,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 89279389
1-octan-2-yl-1,4-diazepane
CID 61057071
3-cyclopropyl-1-octan-2-ylpiperazine
CID 64925345
2-(1-octan-2-ylazetidin-3-yl)acetic acid
CID 65069289
2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 130577937
(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042255

Frequently Asked Questions

What is the IUPAC name of 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66211566) is 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCCCCC(C)N1CC2CNCC2C1.
What is the InChIKey of 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LTWBYZHNBNIHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-3-4-5-6-7-12(2)16-10-13-8-15-9-14(13)11-16/h12-15H,3-11H2,1-2H3.
What are the key properties of 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 224.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66211566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).