dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate

C12H19NO4 — CID 134917336

IUPACdimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
SMILESCCCCC1=NC[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C12H19NO4/c1-4-5-6-9-10(12(15)17-3)8(7-13-9)11(14)16-2/h8,10H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyWFOSDAXRGKXZMO-WCBMZHEXSA-N
MW241.29 g/mol
LogP1.21
Rot. Bonds5

About dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate

dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate (PubChem CID 134917336) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
PubChem CID134917336
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namedimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
SMILESCCCCC1=NC[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C12H19NO4/c1-4-5-6-9-10(12(15)17-3)8(7-13-9)11(14)16-2/h8,10H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyWFOSDAXRGKXZMO-WCBMZHEXSA-N
XLogP1.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate (CID 134917336) is dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate is CCCCC1=NC[C@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is WFOSDAXRGKXZMO-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-5-6-9-10(12(15)17-3)8(7-13-9)11(14)16-2/h8,10H,4-7H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 134917336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).