dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate

C13H21NO4 — CID 5200290

IUPACdimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)C1C2CCCN2C(C)(C)C1C(=O)OC
InChIInChI=1S/C13H21NO4/c1-13(2)10(12(16)18-4)9(11(15)17-3)8-6-5-7-14(8)13/h8-10H,5-7H2,1-4H3
InChIKeyQZOLDQZLTJTYLN-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.82
Rot. Bonds2

About dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate

dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate (PubChem CID 5200290) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate
PubChem CID5200290
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namedimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)C1C2CCCN2C(C)(C)C1C(=O)OC
InChIInChI=1S/C13H21NO4/c1-13(2)10(12(16)18-4)9(11(15)17-3)8-6-5-7-14(8)13/h8-10H,5-7H2,1-4H3
InChIKeyQZOLDQZLTJTYLN-UHFFFAOYSA-N
XLogP0.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15349318
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
ethyl spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,1'-cyclopentane]-1-carboxylate
CID 4913249
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl (1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10921169
dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 124911141
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate (CID 5200290) is dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate is COC(=O)C1C2CCCN2C(C)(C)C1C(=O)OC.
What is the InChIKey of dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate?
The InChIKey is QZOLDQZLTJTYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2)10(12(16)18-4)9(11(15)17-3)8-6-5-7-14(8)13/h8-10H,5-7H2,1-4H3.
What are the key properties of dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate?
dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 5200290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).