methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

C11H18N2O3 — CID 175920656

IUPACmethyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)C1CCC2CCNCCC(=O)N21
InChIInChI=1S/C11H18N2O3/c1-16-11(15)9-3-2-8-4-6-12-7-5-10(14)13(8)9/h8-9,12H,2-7H2,1H3
InChIKeyBPROFIBVJAEAID-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.10
Rot. Bonds1

About methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 175920656) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID175920656
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)C1CCC2CCNCCC(=O)N21
InChIInChI=1S/C11H18N2O3/c1-16-11(15)9-3-2-8-4-6-12-7-5-10(14)13(8)9/h8-9,12H,2-7H2,1H3
InChIKeyBPROFIBVJAEAID-UHFFFAOYSA-N
XLogP-0.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate with MolForge

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Related Compounds

methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 168982403
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
(2S)-5-oxo-1-piperidin-4-yl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 99727906
methyl (3S,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 124661962
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 (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 155152709
(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid
CID 45082702
methyl 4-methyl-1,4-diazepane-5-carboxylate
CID 174500451
methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681158
methyl piperidine-4-carboxylate;hydrochloride
CID 18783829
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 175920656) is methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is COC(=O)C1CCC2CCNCCC(=O)N21.
What is the InChIKey of methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is BPROFIBVJAEAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-16-11(15)9-3-2-8-4-6-12-7-5-10(14)13(8)9/h8-9,12H,2-7H2,1H3.
What are the key properties of methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 226.28 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 175920656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).