[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate

C31H31NO6 — CID 44550948

IUPAC[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C31H31NO6/c1-21(37-28(35)20-24-16-18-26(19-17-24)25-13-7-4-8-14-25)29-30(36)32(31(29)38-22(2)33)27(34)15-9-12-23-10-5-3-6-11-23/h3-8,10-11,13-14,16-19,21,29,31H,9,12,15,20H2,1-2H3/t21-,29+,31-/m1/s1
InChIKeyKKPHFVJYRUNQQU-VJFOWDLASA-N
MW513.59 g/mol
LogP4.72
Rot. Bonds10

About [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate

[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate (PubChem CID 44550948) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
PubChem CID44550948
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C31H31NO6/c1-21(37-28(35)20-24-16-18-26(19-17-24)25-13-7-4-8-14-25)29-30(36)32(31(29)38-22(2)33)27(34)15-9-12-23-10-5-3-6-11-23/h3-8,10-11,13-14,16-19,21,29,31H,9,12,15,20H2,1-2H3/t21-,29+,31-/m1/s1
InChIKeyKKPHFVJYRUNQQU-VJFOWDLASA-N
XLogP4.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate (CID 44550948) is [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate is CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)CCCc1ccccc1.
What is the InChIKey of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is KKPHFVJYRUNQQU-VJFOWDLASA-N. The full InChI is InChI=1S/C31H31NO6/c1-21(37-28(35)20-24-16-18-26(19-17-24)25-13-7-4-8-14-25)29-30(36)32(31(29)38-22(2)33)27(34)15-9-12-23-10-5-3-6-11-23/h3-8,10-11,13-14,16-19,21,29,31H,9,12,15,20H2,1-2H3/t21-,29+,31-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 513.59 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 44550948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).