benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate

C20H31NO4Sn — CID 16686443

IUPACbenzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate
SMILESCCCC[Sn]1(CCCC)O[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C12H13NO4.2C4H9.Sn/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9;2*1-3-4-2;/h1-5,10-11H,6-8H2;2*1,3-4H2,2H3;/q-2;;;+2/t10-,11-;;;/m1.../s1
InChIKeyMMKVMFGSEZLSBJ-UWIDVKDSSA-N
MW468.18 g/mol
LogP4.47
Rot. Bonds8

About benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate

benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 16686443) has the molecular formula C20H31NO4Sn and a molecular weight of 468.18 g/mol. Its IUPAC name is benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate
PubChem CID16686443
Molecular FormulaC20H31NO4Sn
Molecular Weight468.18 g/mol
Exact Mass469.13
IUPAC Namebenzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate
SMILESCCCC[Sn]1(CCCC)O[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C12H13NO4.2C4H9.Sn/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9;2*1-3-4-2;/h1-5,10-11H,6-8H2;2*1,3-4H2,2H3;/q-2;;;+2/t10-,11-;;;/m1.../s1
InChIKeyMMKVMFGSEZLSBJ-UWIDVKDSSA-N
XLogP4.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.18
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 102264136
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 99906282
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160894007
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate (CID 16686443) is benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate is CCCC[Sn]1(CCCC)O[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2O1.
What is the InChIKey of benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is MMKVMFGSEZLSBJ-UWIDVKDSSA-N. The full InChI is InChI=1S/C12H13NO4.2C4H9.Sn/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9;2*1-3-4-2;/h1-5,10-11H,6-8H2;2*1,3-4H2,2H3;/q-2;;;+2/t10-,11-;;;/m1.../s1.
What are the key properties of benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate?
benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 468.18 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 16686443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).