(3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one

C20H27NO3 — CID 54669772

IUPAC(3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one
SMILESC=CCCC(=O)N1C[C@@H]([C@@H](C)OCCCCc2ccccc2)C1=O
InChIInChI=1S/C20H27NO3/c1-3-4-13-19(22)21-15-18(20(21)23)16(2)24-14-9-8-12-17-10-6-5-7-11-17/h3,5-7,10-11,16,18H,1,4,8-9,12-15H2,2H3/t16-,18+/m1/s1
InChIKeyJPZQJQBRTDSJSO-AEFFLSMTSA-N
MW329.44 g/mol
LogP3.37
Rot. Bonds10

About (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one

(3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one (PubChem CID 54669772) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one
PubChem CID54669772
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one
SMILESC=CCCC(=O)N1C[C@@H]([C@@H](C)OCCCCc2ccccc2)C1=O
InChIInChI=1S/C20H27NO3/c1-3-4-13-19(22)21-15-18(20(21)23)16(2)24-14-9-8-12-17-10-6-5-7-11-17/h3,5-7,10-11,16,18H,1,4,8-9,12-15H2,2H3/t16-,18+/m1/s1
InChIKeyJPZQJQBRTDSJSO-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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Related Compounds

[(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-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549114
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549116
[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549231
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550819
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550949
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550950
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44550951
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550953
prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate
CID 71575475
[(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate
CID 71575478

Frequently Asked Questions

What is the IUPAC name of (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one?
The IUPAC name of (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one (CID 54669772) is (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one.
What is the SMILES notation for (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one?
The canonical SMILES for (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one is C=CCCC(=O)N1C[C@@H]([C@@H](C)OCCCCc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one?
The InChIKey is JPZQJQBRTDSJSO-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-4-13-19(22)21-15-18(20(21)23)16(2)24-14-9-8-12-17-10-6-5-7-11-17/h3,5-7,10-11,16,18H,1,4,8-9,12-15H2,2H3/t16-,18+/m1/s1.
What are the key properties of (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one?
(3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one 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 (3S)-1-pent-4-enoyl-3-[(1R)-1-(4-phenylbutoxy)ethyl]azetidin-2-one is sourced from PubChem (CID 54669772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).