tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate

C27H38N2O7 — CID 139747715

About tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate

tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate (PubChem CID 139747715) has the molecular formula C27H38N2O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate
• PubChem CID: 139747715
• Molecular Formula: C27H38N2O7
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.27
• IUPAC Name: tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate
• SMILES: C=CCN(CCC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H38N2O7/c1-7-16-28(25(33)35-18-20-13-11-10-12-14-20)17-15-21(30)29-23(32)27(8-2,9-3)24(29)34-19-22(31)36-26(4,5)6/h7,10-14,24H,1,8-9,15-19H2,2-6H3
• InChIKey: GCRZQDQXMUGYIP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate?

The IUPAC name of tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate (CID 139747715) is tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate?

The canonical SMILES for tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate is C=CCN(CCC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate?

The InChIKey is GCRZQDQXMUGYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O7/c1-7-16-28(25(33)35-18-20-13-11-10-12-14-20)17-15-21(30)29-23(32)27(8-2,9-3)24(29)34-19-22(31)36-26(4,5)6/h7,10-14,24H,1,8-9,15-19H2,2-6H3.

What are the key properties of tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate?

tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate has a molecular weight of 502.61 g/mol, XLogP of 4.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate is sourced from PubChem (CID 139747715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).