methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C13H19NO3 — CID 155663923

IUPACmethyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCCCC1=CC[C@H]2CC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C13H19NO3/c1-3-4-9-5-6-10-7-8-11(13(16)17-2)14(10)12(9)15/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyWAMXHSDQYHRYBC-QWRGUYRKSA-N
MW237.30 g/mol
LogP1.65
Rot. Bonds3

About methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 155663923) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID155663923
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCCCC1=CC[C@H]2CC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C13H19NO3/c1-3-4-9-5-6-10-7-8-11(13(16)17-2)14(10)12(9)15/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyWAMXHSDQYHRYBC-QWRGUYRKSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 155663923) is methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CCCC1=CC[C@H]2CC[C@@H](C(=O)OC)N2C1=O.
What is the InChIKey of methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is WAMXHSDQYHRYBC-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-9-5-6-10-7-8-11(13(16)17-2)14(10)12(9)15/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 155663923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).