methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate

C13H21NO3 — CID 168982403

IUPACmethyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCCCCCC(=O)N21
InChIInChI=1S/C13H21NO3/c1-17-13(16)11-9-8-10-6-4-2-3-5-7-12(15)14(10)11/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyXYTSUFXFQYYCPJ-QWRGUYRKSA-N
MW239.31 g/mol
LogP1.87
Rot. Bonds1

About methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate

methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate (PubChem CID 168982403) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
PubChem CID168982403
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCCCCCC(=O)N21
InChIInChI=1S/C13H21NO3/c1-17-13(16)11-9-8-10-6-4-2-3-5-7-12(15)14(10)11/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyXYTSUFXFQYYCPJ-QWRGUYRKSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate with MolForge

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Related Compounds

methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 175920656
methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681171
methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 178108568
methyl (3S,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 124661962
(2S)-1-cyclopentyl-5-oxopyrrolidine-2-carboxylic acid
CID 67459886
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate
CID 90283116
(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid
CID 45082702
methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681158
1-cyclopentyl-N-cyclopropyl-5-oxopyrrolidine-2-carboxamide
CID 3237546
(2S)-1-cyclobutyl-5-oxopyrrolidine-2-carboxylic acid
CID 67462914

Frequently Asked Questions

What is the IUPAC name of methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate?
The IUPAC name of methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate (CID 168982403) is methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate.
What is the SMILES notation for methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate?
The canonical SMILES for methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCCCCCC(=O)N21.
What is the InChIKey of methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate?
The InChIKey is XYTSUFXFQYYCPJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-17-13(16)11-9-8-10-6-4-2-3-5-7-12(15)14(10)11/h10-11H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate?
methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate is sourced from PubChem (CID 168982403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).