(3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione

C17H21NO3 — CID 11185308

IUPAC(3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione
SMILESC/C=C/C[C@H]1C(=O)O[C@H](C)C(=O)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-4-5-11-15-17(20)21-13(3)16(19)18(15)12(2)14-9-7-6-8-10-14/h4-10,12-13,15H,11H2,1-3H3/b5-4+/t12-,13+,15-/m0/s1
InChIKeyGILLUZFEHGAJOJ-UVDPRHOXSA-N
MW287.36 g/mol
LogP2.86
Rot. Bonds4

About (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione

(3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione (PubChem CID 11185308) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione
PubChem CID11185308
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione
SMILESC/C=C/C[C@H]1C(=O)O[C@H](C)C(=O)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-4-5-11-15-17(20)21-13(3)16(19)18(15)12(2)14-9-7-6-8-10-14/h4-10,12-13,15H,11H2,1-3H3/b5-4+/t12-,13+,15-/m0/s1
InChIKeyGILLUZFEHGAJOJ-UVDPRHOXSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione?
The IUPAC name of (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione (CID 11185308) is (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione?
The canonical SMILES for (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione is C/C=C/C[C@H]1C(=O)O[C@H](C)C(=O)N1[C@@H](C)c1ccccc1.
What is the InChIKey of (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione?
The InChIKey is GILLUZFEHGAJOJ-UVDPRHOXSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-5-11-15-17(20)21-13(3)16(19)18(15)12(2)14-9-7-6-8-10-14/h4-10,12-13,15H,11H2,1-3H3/b5-4+/t12-,13+,15-/m0/s1.
What are the key properties of (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione?
(3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione has a molecular weight of 287.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[(E)-but-2-enyl]-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione is sourced from PubChem (CID 11185308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).