[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate

C24H27NO4 — CID 44550950

IUPAC[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIInChI=1S/C24H27NO4/c1-18(29-23(27)14-8-13-19-9-4-2-5-10-19)21-17-25(24(21)28)22(26)16-15-20-11-6-3-7-12-20/h2-7,9-12,18,21H,8,13-17H2,1H3/t18-,21+/m1/s1
InChIKeyJJCZGXFQYQFFDK-NQIIRXRSSA-N
MW393.48 g/mol
LogP3.56
Rot. Bonds9

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

[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate (PubChem CID 44550950) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
PubChem CID44550950
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIInChI=1S/C24H27NO4/c1-18(29-23(27)14-8-13-19-9-4-2-5-10-19)21-17-25(24(21)28)22(26)16-15-20-11-6-3-7-12-20/h2-7,9-12,18,21H,8,13-17H2,1H3/t18-,21+/m1/s1
InChIKeyJJCZGXFQYQFFDK-NQIIRXRSSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate (CID 44550950) is [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate is C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The InChIKey is JJCZGXFQYQFFDK-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H27NO4/c1-18(29-23(27)14-8-13-19-9-4-2-5-10-19)21-17-25(24(21)28)22(26)16-15-20-11-6-3-7-12-20/h2-7,9-12,18,21H,8,13-17H2,1H3/t18-,21+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate has a molecular weight of 393.48 g/mol, XLogP of 3.56, 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-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate is sourced from PubChem (CID 44550950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).