methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate

C29H31NO4 — CID 10321877

IUPACmethyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H31NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,14-19,26,28H,6,9-10,13,20H2,1-2H3/t26-,28-/m1/s1
InChIKeyYDBAAXKMLWWEOT-IXCJQBJRSA-N
MW457.57 g/mol
LogP5.53
Rot. Bonds10

About methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate

methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate (PubChem CID 10321877) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate
PubChem CID10321877
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Namemethyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H31NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,14-19,26,28H,6,9-10,13,20H2,1-2H3/t26-,28-/m1/s1
InChIKeyYDBAAXKMLWWEOT-IXCJQBJRSA-N
XLogP5.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate (CID 10321877) is methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate is COC(=O)CCc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate?
The InChIKey is YDBAAXKMLWWEOT-IXCJQBJRSA-N. The full InChI is InChI=1S/C29H31NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,14-19,26,28H,6,9-10,13,20H2,1-2H3/t26-,28-/m1/s1.
What are the key properties of methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate?
methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate has a molecular weight of 457.57 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate is sourced from PubChem (CID 10321877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).