[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate

C21H27NO4 — CID 44549231

IUPAC[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C21H27NO4/c1-3-4-6-13-19(23)22-15-18(21(22)25)16(2)26-20(24)14-9-12-17-10-7-5-8-11-17/h3,5,7-8,10-11,16,18H,1,4,6,9,12-15H2,2H3/t16-,18+/m1/s1
InChIKeyRGKPNOXROOKWJX-AEFFLSMTSA-N
MW357.45 g/mol
LogP3.28
Rot. Bonds10

About [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate

[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate (PubChem CID 44549231) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate
PubChem CID44549231
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C21H27NO4/c1-3-4-6-13-19(23)22-15-18(21(22)25)16(2)26-20(24)14-9-12-17-10-7-5-8-11-17/h3,5,7-8,10-11,16,18H,1,4,6,9,12-15H2,2H3/t16-,18+/m1/s1
InChIKeyRGKPNOXROOKWJX-AEFFLSMTSA-N
XLogP3.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(3-methoxypropanoyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16190376
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549111
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44549112
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
CID 44549113
[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549114
1-(5-Phenylpentanoyl)-(3S)-3-[1(R)-(biphenylacetyloxy)-ethyl]-azetidin-2-one
CID 44549115
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549116
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
CID 44549228
[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
CID 44549232
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550819
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
CID 44550820
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
CID 44550948

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate?
The IUPAC name of [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate (CID 44549231) is [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate?
The canonical SMILES for [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate is C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate?
The InChIKey is RGKPNOXROOKWJX-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-4-6-13-19(23)22-15-18(21(22)25)16(2)26-20(24)14-9-12-17-10-7-5-8-11-17/h3,5,7-8,10-11,16,18H,1,4,6,9,12-15H2,2H3/t16-,18+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate?
[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate has a molecular weight of 357.45 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate is sourced from PubChem (CID 44549231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).