(8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one

C16H26ClNO — CID 134947710

IUPAC(8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one
SMILESCCCCC1=CC(=O)C[C@@]2(CCCCCl)CCCN12
InChIInChI=1S/C16H26ClNO/c1-2-3-7-14-12-15(19)13-16(8-4-5-10-17)9-6-11-18(14)16/h12H,2-11,13H2,1H3/t16-/m1/s1
InChIKeyOJZFWUGAWOVRQC-MRXNPFEDSA-N
MW283.84 g/mol
LogP4.28
Rot. Bonds7

About (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one

(8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one (PubChem CID 134947710) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one.

Molecular Properties

Compound Name(8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one
PubChem CID134947710
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name(8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one
SMILESCCCCC1=CC(=O)C[C@@]2(CCCCCl)CCCN12
InChIInChI=1S/C16H26ClNO/c1-2-3-7-14-12-15(19)13-16(8-4-5-10-17)9-6-11-18(14)16/h12H,2-11,13H2,1H3/t16-/m1/s1
InChIKeyOJZFWUGAWOVRQC-MRXNPFEDSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one?
The IUPAC name of (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one (CID 134947710) is (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one.
What is the SMILES notation for (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one?
The canonical SMILES for (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one is CCCCC1=CC(=O)C[C@@]2(CCCCCl)CCCN12.
What is the InChIKey of (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one?
The InChIKey is OJZFWUGAWOVRQC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-2-3-7-14-12-15(19)13-16(8-4-5-10-17)9-6-11-18(14)16/h12H,2-11,13H2,1H3/t16-/m1/s1.
What are the key properties of (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one?
(8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one has a molecular weight of 283.84 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one is sourced from PubChem (CID 134947710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).