(5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one

C17H21NO2 — CID 11161579

IUPAC(5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESC=C1C[C@H]2CC(=O)C[C@H](COCc3ccccc3)N2C1
InChIInChI=1S/C17H21NO2/c1-13-7-15-8-17(19)9-16(18(15)10-13)12-20-11-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2/t15-,16+/m0/s1
InChIKeyDEACOOYQAAMJED-JKSUJKDBSA-N
MW271.36 g/mol
LogP2.57
Rot. Bonds4

About (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one

(5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one (PubChem CID 11161579) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one.

Molecular Properties

Compound Name(5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one
PubChem CID11161579
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESC=C1C[C@H]2CC(=O)C[C@H](COCc3ccccc3)N2C1
InChIInChI=1S/C17H21NO2/c1-13-7-15-8-17(19)9-16(18(15)10-13)12-20-11-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2/t15-,16+/m0/s1
InChIKeyDEACOOYQAAMJED-JKSUJKDBSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-3-(1-piperidyl)tetrahydrofuran-2-one
CID 409236
5-Phenyl-3-piperidin-1-yloxolan-2-one;hydrochloride
CID 54609226
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
(3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
CID 10977312
benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 11076657
benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate
CID 11484231
(5R,8aR)-1-ethenylidene-5-(phenylmethoxymethyl)-2,3,5,6,8,8a-hexahydroindolizin-7-one
CID 12191944
benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 57414414
(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 102151512
(8r,8As)-8-(benzyloxy)-5-indolizidinone
CID 129822236
(8r,8Ar)-8-(benzyloxy)-5-indolizidinone
CID 129822662
(2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 134881812

Frequently Asked Questions

What is the IUPAC name of (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The IUPAC name of (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one (CID 11161579) is (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one.
What is the SMILES notation for (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The canonical SMILES for (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one is C=C1C[C@H]2CC(=O)C[C@H](COCc3ccccc3)N2C1.
What is the InChIKey of (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The InChIKey is DEACOOYQAAMJED-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-7-15-8-17(19)9-16(18(15)10-13)12-20-11-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2/t15-,16+/m0/s1.
What are the key properties of (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one?
(5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one has a molecular weight of 271.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one is sourced from PubChem (CID 11161579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).