(4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate

C16H19NO4 — CID 53243133

IUPAC(4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate
SMILESCOc1ccc(OC(=O)[C@H]2CCC(=O)N3CCC[C@H]23)cc1
InChIInChI=1S/C16H19NO4/c1-20-11-4-6-12(7-5-11)21-16(19)13-8-9-15(18)17-10-2-3-14(13)17/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyLCKNNJKQEUPYOP-UONOGXRCSA-N
MW289.33 g/mol
LogP2.00
Rot. Bonds3

About (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate

(4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate (PubChem CID 53243133) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate
PubChem CID53243133
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate
SMILESCOc1ccc(OC(=O)[C@H]2CCC(=O)N3CCC[C@H]23)cc1
InChIInChI=1S/C16H19NO4/c1-20-11-4-6-12(7-5-11)21-16(19)13-8-9-15(18)17-10-2-3-14(13)17/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyLCKNNJKQEUPYOP-UONOGXRCSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate?
The IUPAC name of (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate (CID 53243133) is (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate?
The canonical SMILES for (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate is COc1ccc(OC(=O)[C@H]2CCC(=O)N3CCC[C@H]23)cc1.
What is the InChIKey of (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate?
The InChIKey is LCKNNJKQEUPYOP-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-11-4-6-12(7-5-11)21-16(19)13-8-9-15(18)17-10-2-3-14(13)17/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate?
(4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (8S,8aR)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 53243133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).