benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate

C22H28N2O7 — CID 121340288

IUPACbenzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC(C(=O)N1CCOC1=O)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H28N2O7/c1-22(2,3)31-18(25)11-17(19(26)24-9-10-29-21(24)28)16-12-23(13-16)20(27)30-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3
InChIKeyXWCMXUMQTNKEHV-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.58
Rot. Bonds6

About benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate

benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate (PubChem CID 121340288) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate
PubChem CID121340288
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Namebenzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC(C(=O)N1CCOC1=O)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H28N2O7/c1-22(2,3)31-18(25)11-17(19(26)24-9-10-29-21(24)28)16-12-23(13-16)20(27)30-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3
InChIKeyXWCMXUMQTNKEHV-UHFFFAOYSA-N
XLogP2.58
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate (CID 121340288) is benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)CC(C(=O)N1CCOC1=O)C1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate?
The InChIKey is XWCMXUMQTNKEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-22(2,3)31-18(25)11-17(19(26)24-9-10-29-21(24)28)16-12-23(13-16)20(27)30-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3.
What are the key properties of benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate?
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 121340288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).