(8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C14H16ClNO — CID 175408637

IUPAC(8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CCC[C@H]2CCC(c3cccc(Cl)c3)N12
InChIInChI=1S/C14H16ClNO/c15-11-4-1-3-10(9-11)13-8-7-12-5-2-6-14(17)16(12)13/h1,3-4,9,12-13H,2,5-8H2/t12-,13?/m0/s1
InChIKeyDQJBOWVGPOXRKF-UEWDXFNNSA-N
MW249.74 g/mol
LogP3.56
Rot. Bonds1

About (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 175408637) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID175408637
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CCC[C@H]2CCC(c3cccc(Cl)c3)N12
InChIInChI=1S/C14H16ClNO/c15-11-4-1-3-10(9-11)13-8-7-12-5-2-6-14(17)16(12)13/h1,3-4,9,12-13H,2,5-8H2/t12-,13?/m0/s1
InChIKeyDQJBOWVGPOXRKF-UEWDXFNNSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 175408637) is (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1CCC[C@H]2CCC(c3cccc(Cl)c3)N12.
What is the InChIKey of (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is DQJBOWVGPOXRKF-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-11-4-1-3-10(9-11)13-8-7-12-5-2-6-14(17)16(12)13/h1,3-4,9,12-13H,2,5-8H2/t12-,13?/m0/s1.
What are the key properties of (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 249.74 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-3-(3-chlorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 175408637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).