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

C20H27NO3 — CID 54758313

IUPAC[(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC=CCCCN1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C20H27NO3/c1-3-4-8-14-21-15-18(20(21)23)16(2)24-19(22)13-9-12-17-10-6-5-7-11-17/h3,5-7,10-11,16,18H,1,4,8-9,12-15H2,2H3/t16-,18+/m1/s1
InChIKeyFLORGHJNTGTZHV-AEFFLSMTSA-N
MW329.44 g/mol
LogP3.37
Rot. Bonds10

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

[(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate (PubChem CID 54758313) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate
PubChem CID54758313
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC=CCCCN1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C20H27NO3/c1-3-4-8-14-21-15-18(20(21)23)16(2)24-19(22)13-9-12-17-10-6-5-7-11-17/h3,5-7,10-11,16,18H,1,4,8-9,12-15H2,2H3/t16-,18+/m1/s1
InChIKeyFLORGHJNTGTZHV-AEFFLSMTSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-enylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate (CID 54758313) is [(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate is C=CCCCN1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The InChIKey is FLORGHJNTGTZHV-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-4-8-14-21-15-18(20(21)23)16(2)24-19(22)13-9-12-17-10-6-5-7-11-17/h3,5-7,10-11,16,18H,1,4,8-9,12-15H2,2H3/t16-,18+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate?
[(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate has a molecular weight of 329.44 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S)-2-oxo-1-pent-4-enylazetidin-3-yl]ethyl] 4-phenylbutanoate is sourced from PubChem (CID 54758313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).