(2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

About (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 143671550) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID	143671550
Molecular Formula	C21H24N2O6
Molecular Weight	400.43 g/mol
Exact Mass	400.16
IUPAC Name	(2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILES	C=C(Oc1ccnc(-c2ccoc2)c1)[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChI	InChI=1S/C21H24N2O6/c1-13(28-16-5-7-22-17(10-16)14-6-8-27-12-14)15-9-18(19(24)25)23(11-15)20(26)29-21(2,3)4/h5-8,10,12,15,18H,1,9,11H2,2-4H3,(H,24,25)/t15-,18+/m1/s1
InChIKey	PVGRVUWLXLFABA-QAPCUYQASA-N
XLogP	3.94
TPSA	102.10 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.43
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 143671550) is (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=C(Oc1ccnc(-c2ccoc2)c1)[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is PVGRVUWLXLFABA-QAPCUYQASA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13(28-16-5-7-22-17(10-16)14-6-8-27-12-14)15-9-18(19(24)25)23(11-15)20(26)29-21(2,3)4/h5-8,10,12,15,18H,1,9,11H2,2-4H3,(H,24,25)/t15-,18+/m1/s1.

What are the key properties of (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143671550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).