2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide

C16H25N3O4 — CID 86282983

IUPAC2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide
SMILESCCCOCC(=O)N[C@H]1CN(CC(N)=O)C[C@@H]1c1ccc(C)o1
InChIInChI=1S/C16H25N3O4/c1-3-6-22-10-16(21)18-13-8-19(9-15(17)20)7-12(13)14-5-4-11(2)23-14/h4-5,12-13H,3,6-10H2,1-2H3,(H2,17,20)(H,18,21)/t12-,13-/m0/s1
InChIKeyBQKBEXPQFOLKIL-STQMWFEESA-N
MW323.39 g/mol
LogP0.38
Rot. Bonds8

About 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide

2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide (PubChem CID 86282983) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide
PubChem CID86282983
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide
SMILESCCCOCC(=O)N[C@H]1CN(CC(N)=O)C[C@@H]1c1ccc(C)o1
InChIInChI=1S/C16H25N3O4/c1-3-6-22-10-16(21)18-13-8-19(9-15(17)20)7-12(13)14-5-4-11(2)23-14/h4-5,12-13H,3,6-10H2,1-2H3,(H2,17,20)(H,18,21)/t12-,13-/m0/s1
InChIKeyBQKBEXPQFOLKIL-STQMWFEESA-N
XLogP0.38
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide (CID 86282983) is 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide is CCCOCC(=O)N[C@H]1CN(CC(N)=O)C[C@@H]1c1ccc(C)o1.
What is the InChIKey of 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide?
The InChIKey is BQKBEXPQFOLKIL-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N3O4/c1-3-6-22-10-16(21)18-13-8-19(9-15(17)20)7-12(13)14-5-4-11(2)23-14/h4-5,12-13H,3,6-10H2,1-2H3,(H2,17,20)(H,18,21)/t12-,13-/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide?
2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide has a molecular weight of 323.39 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(5-methylfuran-2-yl)-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 86282983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).