benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate

C28H27NO4 — CID 134920392

IUPACbenzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
SMILESC=C(C)[C@@H]1CN([C@@H](C(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C28H27NO4/c1-20(2)25-17-29(27(25)30)26(28(31)33-19-22-11-7-4-8-12-22)23-13-15-24(16-14-23)32-18-21-9-5-3-6-10-21/h3-16,25-26H,1,17-19H2,2H3/t25-,26+/m0/s1
InChIKeyWJNCPIHEIKUTKZ-IZZNHLLZSA-N
MW441.53 g/mol
LogP5.08
Rot. Bonds9

About benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate

benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate (PubChem CID 134920392) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
PubChem CID134920392
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Namebenzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
SMILESC=C(C)[C@@H]1CN([C@@H](C(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C28H27NO4/c1-20(2)25-17-29(27(25)30)26(28(31)33-19-22-11-7-4-8-12-22)23-13-15-24(16-14-23)32-18-21-9-5-3-6-10-21/h3-16,25-26H,1,17-19H2,2H3/t25-,26+/m0/s1
InChIKeyWJNCPIHEIKUTKZ-IZZNHLLZSA-N
XLogP5.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate?
The IUPAC name of benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate (CID 134920392) is benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate?
The canonical SMILES for benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate is C=C(C)[C@@H]1CN([C@@H](C(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate?
The InChIKey is WJNCPIHEIKUTKZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H27NO4/c1-20(2)25-17-29(27(25)30)26(28(31)33-19-22-11-7-4-8-12-22)23-13-15-24(16-14-23)32-18-21-9-5-3-6-10-21/h3-16,25-26H,1,17-19H2,2H3/t25-,26+/m0/s1.
What are the key properties of benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate?
benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate has a molecular weight of 441.53 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 134920392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).