(3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine

C13H19N — CID 101415671

IUPAC(3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine
SMILESC/C=C/C=C/[C@H]1CC[C@@H]2C=C(C)CN21
InChIInChI=1S/C13H19N/c1-3-4-5-6-12-7-8-13-9-11(2)10-14(12)13/h3-6,9,12-13H,7-8,10H2,1-2H3/b4-3+,6-5+/t12-,13+/m0/s1
InChIKeyWZUUJVBLNPADQZ-RQBFQDKGSA-N
MW189.30 g/mol
LogP2.91
Rot. Bonds2

About (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine

(3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine (PubChem CID 101415671) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine
PubChem CID101415671
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine
SMILESC/C=C/C=C/[C@H]1CC[C@@H]2C=C(C)CN21
InChIInChI=1S/C13H19N/c1-3-4-5-6-12-7-8-13-9-11(2)10-14(12)13/h3-6,9,12-13H,7-8,10H2,1-2H3/b4-3+,6-5+/t12-,13+/m0/s1
InChIKeyWZUUJVBLNPADQZ-RQBFQDKGSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine?
The IUPAC name of (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine (CID 101415671) is (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine?
The canonical SMILES for (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine is C/C=C/C=C/[C@H]1CC[C@@H]2C=C(C)CN21.
What is the InChIKey of (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine?
The InChIKey is WZUUJVBLNPADQZ-RQBFQDKGSA-N. The full InChI is InChI=1S/C13H19N/c1-3-4-5-6-12-7-8-13-9-11(2)10-14(12)13/h3-6,9,12-13H,7-8,10H2,1-2H3/b4-3+,6-5+/t12-,13+/m0/s1.
What are the key properties of (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine?
(3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine has a molecular weight of 189.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 101415671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).