(5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine

C12H21N — CID 15410884

IUPAC(5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESC=C1C[C@@H](CCC)N2CCC[C@@H]2C1
InChIInChI=1S/C12H21N/c1-3-5-11-8-10(2)9-12-6-4-7-13(11)12/h11-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyYTVTUTIWCWEHBR-VXGBXAGGSA-N
MW179.31 g/mol
LogP2.97
Rot. Bonds2

About (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine

(5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine (PubChem CID 15410884) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine.

Molecular Properties

Compound Name(5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine
PubChem CID15410884
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESC=C1C[C@@H](CCC)N2CCC[C@@H]2C1
InChIInChI=1S/C12H21N/c1-3-5-11-8-10(2)9-12-6-4-7-13(11)12/h11-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyYTVTUTIWCWEHBR-VXGBXAGGSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The IUPAC name of (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine (CID 15410884) is (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine.
What is the SMILES notation for (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The canonical SMILES for (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine is C=C1C[C@@H](CCC)N2CCC[C@@H]2C1.
What is the InChIKey of (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The InChIKey is YTVTUTIWCWEHBR-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H21N/c1-3-5-11-8-10(2)9-12-6-4-7-13(11)12/h11-12H,2-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine?
(5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine has a molecular weight of 179.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aR)-7-methylidene-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizine is sourced from PubChem (CID 15410884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).