diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate

C15H25NO6 — CID 11823210

IUPACdiethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO6/c1-6-20-12(17)11(13(18)21-7-2)10-8-16(9-10)14(19)22-15(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyKTCLYNBSLIGGFX-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.60
Rot. Bonds5

About diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate

diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate (PubChem CID 11823210) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate
PubChem CID11823210
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namediethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO6/c1-6-20-12(17)11(13(18)21-7-2)10-8-16(9-10)14(19)22-15(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyKTCLYNBSLIGGFX-UHFFFAOYSA-N
XLogP1.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate?
The IUPAC name of diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate (CID 11823210) is diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate?
The InChIKey is KTCLYNBSLIGGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-20-12(17)11(13(18)21-7-2)10-8-16(9-10)14(19)22-15(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate?
diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate has a molecular weight of 315.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate is sourced from PubChem (CID 11823210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).