[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate

C20H25NO4 — CID 44549116

IUPAC[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C20H25NO4/c1-3-4-12-18(22)21-14-17(20(21)24)15(2)25-19(23)13-8-11-16-9-6-5-7-10-16/h3,5-7,9-10,15,17H,1,4,8,11-14H2,2H3/t15-,17+/m1/s1
InChIKeyVYEDIUSUJGAGMG-WBVHZDCISA-N
MW343.42 g/mol
LogP2.89
Rot. Bonds9

About [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate

[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate (PubChem CID 44549116) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate
PubChem CID44549116
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C20H25NO4/c1-3-4-12-18(22)21-14-17(20(21)24)15(2)25-19(23)13-8-11-16-9-6-5-7-10-16/h3,5-7,9-10,15,17H,1,4,8,11-14H2,2H3/t15-,17+/m1/s1
InChIKeyVYEDIUSUJGAGMG-WBVHZDCISA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate (CID 44549116) is [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate is C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The InChIKey is VYEDIUSUJGAGMG-WBVHZDCISA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-4-12-18(22)21-14-17(20(21)24)15(2)25-19(23)13-8-11-16-9-6-5-7-10-16/h3,5-7,9-10,15,17H,1,4,8,11-14H2,2H3/t15-,17+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate?
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate has a molecular weight of 343.42 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate is sourced from PubChem (CID 44549116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).