(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one

C26H27NO2 — CID 10715128

IUPAC(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H27NO2/c1-29-23-17-15-22(16-18-23)25-24(14-8-13-20-9-4-2-5-10-20)26(28)27(25)19-21-11-6-3-7-12-21/h2-7,9-12,15-18,24-25H,8,13-14,19H2,1H3/t24-,25-/m1/s1
InChIKeyOJXFHTXVIISBIJ-JWQCQUIFSA-N
MW385.51 g/mol
LogP5.42
Rot. Bonds8

About (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one

(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one (PubChem CID 10715128) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
PubChem CID10715128
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H27NO2/c1-29-23-17-15-22(16-18-23)25-24(14-8-13-20-9-4-2-5-10-20)26(28)27(25)19-21-11-6-3-7-12-21/h2-7,9-12,15-18,24-25H,8,13-14,19H2,1H3/t24-,25-/m1/s1
InChIKeyOJXFHTXVIISBIJ-JWQCQUIFSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one (CID 10715128) is (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one is COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The InChIKey is OJXFHTXVIISBIJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H27NO2/c1-29-23-17-15-22(16-18-23)25-24(14-8-13-20-9-4-2-5-10-20)26(28)27(25)19-21-11-6-3-7-12-21/h2-7,9-12,15-18,24-25H,8,13-14,19H2,1H3/t24-,25-/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one has a molecular weight of 385.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 10715128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).