ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate

C17H27NO5 — CID 132849611

IUPACethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)CC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-5-22-16(21)13-9-8-12-18(13)14(19)10-6-7-11-15(20)23-17(2,3)4/h7,11,13H,5-6,8-10,12H2,1-4H3/b11-7+/t13-/m1/s1
InChIKeyFKAXOAKBAWTRJX-SVTZGKHISA-N
MW325.41 g/mol
LogP2.22
Rot. Bonds6

About ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate

ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate (PubChem CID 132849611) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate
PubChem CID132849611
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)CC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-5-22-16(21)13-9-8-12-18(13)14(19)10-6-7-11-15(20)23-17(2,3)4/h7,11,13H,5-6,8-10,12H2,1-4H3/b11-7+/t13-/m1/s1
InChIKeyFKAXOAKBAWTRJX-SVTZGKHISA-N
XLogP2.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate (CID 132849611) is ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1C(=O)CC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is FKAXOAKBAWTRJX-SVTZGKHISA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-22-16(21)13-9-8-12-18(13)14(19)10-6-7-11-15(20)23-17(2,3)4/h7,11,13H,5-6,8-10,12H2,1-4H3/b11-7+/t13-/m1/s1.
What are the key properties of ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate?
ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 132849611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).