1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone

C16H29NO2 — CID 132849617

IUPAC1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone
SMILESCCCC[C@@H]1CC[C@H](CCO)[C@]2(C(C)=O)CCCN12
InChIInChI=1S/C16H29NO2/c1-3-4-6-15-8-7-14(9-12-18)16(13(2)19)10-5-11-17(15)16/h14-15,18H,3-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyIWLSROJORDSBPQ-BZUAXINKSA-N
MW267.41 g/mol
LogP2.76
Rot. Bonds6

About 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone

1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone (PubChem CID 132849617) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone.

Molecular Properties

Compound Name1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone
PubChem CID132849617
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone
SMILESCCCC[C@@H]1CC[C@H](CCO)[C@]2(C(C)=O)CCCN12
InChIInChI=1S/C16H29NO2/c1-3-4-6-15-8-7-14(9-12-18)16(13(2)19)10-5-11-17(15)16/h14-15,18H,3-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyIWLSROJORDSBPQ-BZUAXINKSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone?
The IUPAC name of 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone (CID 132849617) is 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone.
What is the SMILES notation for 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone?
The canonical SMILES for 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone is CCCC[C@@H]1CC[C@H](CCO)[C@]2(C(C)=O)CCCN12.
What is the InChIKey of 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone?
The InChIKey is IWLSROJORDSBPQ-BZUAXINKSA-N. The full InChI is InChI=1S/C16H29NO2/c1-3-4-6-15-8-7-14(9-12-18)16(13(2)19)10-5-11-17(15)16/h14-15,18H,3-12H2,1-2H3/t14-,15-,16-/m1/s1.
What are the key properties of 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone?
1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone has a molecular weight of 267.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,8R,8aS)-5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone is sourced from PubChem (CID 132849617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).