methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate

C17H25N2O4+ — CID 4133435

IUPACmethyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2oc(C)c(C)c2n1CC(O)C[NH+]1CCCC1
InChIInChI=1S/C17H24N2O4/c1-11-12(2)23-15-8-14(17(21)22-3)19(16(11)15)10-13(20)9-18-6-4-5-7-18/h8,13,20H,4-7,9-10H2,1-3H3/p+1
InChIKeyPKCTTWMNJLLFPA-UHFFFAOYSA-O
MW321.40 g/mol
LogP0.68
Rot. Bonds5

About methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate

methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate (PubChem CID 4133435) has the molecular formula C17H25N2O4+ and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate
PubChem CID4133435
Molecular FormulaC17H25N2O4+
Molecular Weight321.40 g/mol
Exact Mass321.18
IUPAC Namemethyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2oc(C)c(C)c2n1CC(O)C[NH+]1CCCC1
InChIInChI=1S/C17H24N2O4/c1-11-12(2)23-15-8-14(17(21)22-3)19(16(11)15)10-13(20)9-18-6-4-5-7-18/h8,13,20H,4-7,9-10H2,1-3H3/p+1
InChIKeyPKCTTWMNJLLFPA-UHFFFAOYSA-O
XLogP0.68
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate (CID 4133435) is methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2oc(C)c(C)c2n1CC(O)C[NH+]1CCCC1.
What is the InChIKey of methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate?
The InChIKey is PKCTTWMNJLLFPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O4/c1-11-12(2)23-15-8-14(17(21)22-3)19(16(11)15)10-13(20)9-18-6-4-5-7-18/h8,13,20H,4-7,9-10H2,1-3H3/p+1.
What are the key properties of methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate?
methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 4133435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).