methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate

C12H19NO3 — CID 10632958

IUPACmethyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate
SMILESCO/C=C1\CC[C@@H](C(=O)OC)N2CCC[C@@H]12
InChIInChI=1S/C12H19NO3/c1-15-8-9-5-6-11(12(14)16-2)13-7-3-4-10(9)13/h8,10-11H,3-7H2,1-2H3/b9-8+/t10-,11-/m0/s1
InChIKeyQSOYZEBJCNYDIV-WRSFFWLLSA-N
MW225.29 g/mol
LogP1.32
Rot. Bonds2

About methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate

methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate (PubChem CID 10632958) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate
PubChem CID10632958
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate
SMILESCO/C=C1\CC[C@@H](C(=O)OC)N2CCC[C@@H]12
InChIInChI=1S/C12H19NO3/c1-15-8-9-5-6-11(12(14)16-2)13-7-3-4-10(9)13/h8,10-11H,3-7H2,1-2H3/b9-8+/t10-,11-/m0/s1
InChIKeyQSOYZEBJCNYDIV-WRSFFWLLSA-N
XLogP1.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 62027090
methyl (5S,8R,8aS)-8-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10775579
methyl 1-(2-oxooxolan-3-yl)pyrrolidine-2-carboxylate
CID 62028796
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate
CID 95628939
methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
CID 178021629
1-O-tert-butyl 2-O-methyl (4Z)-4-(methoxymethylidene)piperidine-1,2-dicarboxylate
CID 163294572
methyl 1-[2-(aminomethyl)cycloheptyl]pyrrolidine-2-carboxylate
CID 63382875
methyl (2R)-1-(2-hydroxycycloheptyl)piperidine-2-carboxylate
CID 115537818
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methyl 1-(2-hydroxycyclohexyl)azetidine-2-carboxylate
CID 112581433

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate?
The IUPAC name of methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate (CID 10632958) is methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate.
What is the SMILES notation for methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate?
The canonical SMILES for methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate is CO/C=C1\CC[C@@H](C(=O)OC)N2CCC[C@@H]12.
What is the InChIKey of methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate?
The InChIKey is QSOYZEBJCNYDIV-WRSFFWLLSA-N. The full InChI is InChI=1S/C12H19NO3/c1-15-8-9-5-6-11(12(14)16-2)13-7-3-4-10(9)13/h8,10-11H,3-7H2,1-2H3/b9-8+/t10-,11-/m0/s1.
What are the key properties of methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate?
methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8E,8aS)-8-(methoxymethylidene)-2,3,5,6,7,8a-hexahydro-1H-indolizine-5-carboxylate is sourced from PubChem (CID 10632958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).