dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate

C12H19NO4 — CID 102082195

IUPACdimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN2CCCCC21
InChIInChI=1S/C12H19NO4/c1-16-10(14)12(11(15)17-2)6-8-13-7-4-3-5-9(12)13/h9H,3-8H2,1-2H3
InChIKeyGQXFRPNHNLHNLS-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.58
Rot. Bonds2

About dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate

dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate (PubChem CID 102082195) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate
PubChem CID102082195
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namedimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN2CCCCC21
InChIInChI=1S/C12H19NO4/c1-16-10(14)12(11(15)17-2)6-8-13-7-4-3-5-9(12)13/h9H,3-8H2,1-2H3
InChIKeyGQXFRPNHNLHNLS-UHFFFAOYSA-N
XLogP0.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82856905
methyl 1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82857076
dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate
CID 14119759
methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82856860
ethyl 1-(cycloheptylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82844697
cis-(1R,2R)-1-methyl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 101409360
methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79628664
ethyl 1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82857077
methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate
CID 62976040
1-(methylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853335
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 6-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
CID 177208928

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate (CID 102082195) is dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCN2CCCCC21.
What is the InChIKey of dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate?
The InChIKey is GQXFRPNHNLHNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-16-10(14)12(11(15)17-2)6-8-13-7-4-3-5-9(12)13/h9H,3-8H2,1-2H3.
What are the key properties of dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate?
dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate is sourced from PubChem (CID 102082195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).