(3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one

C22H26N2O7 — CID 10477787

IUPAC(3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one
SMILESCOc1ccc(C2OON(N3C(=O)[C@@H](OC(C)(C)C)[C@H]3c3ccc(OC)cc3)O2)cc1
InChIInChI=1S/C22H26N2O7/c1-22(2,3)28-19-18(14-6-10-16(26-4)11-7-14)23(20(19)25)24-29-21(30-31-24)15-8-12-17(27-5)13-9-15/h6-13,18-19,21H,1-5H3/t18-,19+,21?/m1/s1
InChIKeyHWSVYTXIJVEMCM-QSJYAPKHSA-N
MW430.46 g/mol
LogP3.49
Rot. Bonds6

About (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one

(3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one (PubChem CID 10477787) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one
PubChem CID10477787
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one
SMILESCOc1ccc(C2OON(N3C(=O)[C@@H](OC(C)(C)C)[C@H]3c3ccc(OC)cc3)O2)cc1
InChIInChI=1S/C22H26N2O7/c1-22(2,3)28-19-18(14-6-10-16(26-4)11-7-14)23(20(19)25)24-29-21(30-31-24)15-8-12-17(27-5)13-9-15/h6-13,18-19,21H,1-5H3/t18-,19+,21?/m1/s1
InChIKeyHWSVYTXIJVEMCM-QSJYAPKHSA-N
XLogP3.49
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one (CID 10477787) is (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one is COc1ccc(C2OON(N3C(=O)[C@@H](OC(C)(C)C)[C@H]3c3ccc(OC)cc3)O2)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one?
The InChIKey is HWSVYTXIJVEMCM-QSJYAPKHSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-22(2,3)28-19-18(14-6-10-16(26-4)11-7-14)23(20(19)25)24-29-21(30-31-24)15-8-12-17(27-5)13-9-15/h6-13,18-19,21H,1-5H3/t18-,19+,21?/m1/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one?
(3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one has a molecular weight of 430.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]-3-[(2-methylpropan-2-yl)oxy]azetidin-2-one is sourced from PubChem (CID 10477787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).