6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid

C11H15NO5 — CID 87205380

IUPAC6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid
SMILESC#CC1CN(C(=O)O)C2C1OCC2(OC)OC
InChIInChI=1S/C11H15NO5/c1-4-7-5-12(10(13)14)9-8(7)17-6-11(9,15-2)16-3/h1,7-9H,5-6H2,2-3H3,(H,13,14)
InChIKeyNARGWQVEOAVNDO-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.01
Rot. Bonds2

About 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid

6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid (PubChem CID 87205380) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid
PubChem CID87205380
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid
SMILESC#CC1CN(C(=O)O)C2C1OCC2(OC)OC
InChIInChI=1S/C11H15NO5/c1-4-7-5-12(10(13)14)9-8(7)17-6-11(9,15-2)16-3/h1,7-9H,5-6H2,2-3H3,(H,13,14)
InChIKeyNARGWQVEOAVNDO-UHFFFAOYSA-N
XLogP-0.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid?
The IUPAC name of 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid (CID 87205380) is 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid.
What is the SMILES notation for 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid?
The canonical SMILES for 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid is C#CC1CN(C(=O)O)C2C1OCC2(OC)OC.
What is the InChIKey of 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid?
The InChIKey is NARGWQVEOAVNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-4-7-5-12(10(13)14)9-8(7)17-6-11(9,15-2)16-3/h1,7-9H,5-6H2,2-3H3,(H,13,14).
What are the key properties of 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid?
6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid is sourced from PubChem (CID 87205380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).