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

C29H29NO4 — CID 44549113

IUPAC[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
SMILESC[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C29H29NO4/c1-21(26-20-30(29(26)33)27(31)14-8-11-22-9-4-2-5-10-22)34-28(32)19-23-15-17-25(18-16-23)24-12-6-3-7-13-24/h2-7,9-10,12-13,15-18,21,26H,8,11,14,19-20H2,1H3/t21-,26+/m1/s1
InChIKeyPXQRUGFCIMQGGP-RLWLMLJZSA-N
MW455.55 g/mol
LogP4.84
Rot. Bonds9

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

[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate (PubChem CID 44549113) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
PubChem CID44549113
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
SMILESC[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C29H29NO4/c1-21(26-20-30(29(26)33)27(31)14-8-11-22-9-4-2-5-10-22)34-28(32)19-23-15-17-25(18-16-23)24-12-6-3-7-13-24/h2-7,9-10,12-13,15-18,21,26H,8,11,14,19-20H2,1H3/t21-,26+/m1/s1
InChIKeyPXQRUGFCIMQGGP-RLWLMLJZSA-N
XLogP4.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.84
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-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate (CID 44549113) is [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate is C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is PXQRUGFCIMQGGP-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H29NO4/c1-21(26-20-30(29(26)33)27(31)14-8-11-22-9-4-2-5-10-22)34-28(32)19-23-15-17-25(18-16-23)24-12-6-3-7-13-24/h2-7,9-10,12-13,15-18,21,26H,8,11,14,19-20H2,1H3/t21-,26+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 455.55 g/mol, XLogP of 4.84, 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-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 44549113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).