2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate

C26H32N2O8 — CID 10864015

IUPAC2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2(C(=O)N(Cc3ccccc3)CC/C2=C\C(=O)OC)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O8/c1-6-35-21(30)19-15-26(23(32)28(19)24(33)36-25(2,3)4)18(14-20(29)34-5)12-13-27(22(26)31)16-17-10-8-7-9-11-17/h7-11,14,19H,6,12-13,15-16H2,1-5H3/b18-14+/t19-,26-/m1/s1
InChIKeySLTGECJDECQHQW-SCUKDVSESA-N
MW500.55 g/mol
LogP2.60
Rot. Bonds5

About 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate (PubChem CID 10864015) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate
PubChem CID10864015
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2(C(=O)N(Cc3ccccc3)CC/C2=C\C(=O)OC)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O8/c1-6-35-21(30)19-15-26(23(32)28(19)24(33)36-25(2,3)4)18(14-20(29)34-5)12-13-27(22(26)31)16-17-10-8-7-9-11-17/h7-11,14,19H,6,12-13,15-16H2,1-5H3/b18-14+/t19-,26-/m1/s1
InChIKeySLTGECJDECQHQW-SCUKDVSESA-N
XLogP2.60
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate (CID 10864015) is 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate is CCOC(=O)[C@H]1C[C@@]2(C(=O)N(Cc3ccccc3)CC/C2=C\C(=O)OC)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate?
The InChIKey is SLTGECJDECQHQW-SCUKDVSESA-N. The full InChI is InChI=1S/C26H32N2O8/c1-6-35-21(30)19-15-26(23(32)28(19)24(33)36-25(2,3)4)18(14-20(29)34-5)12-13-27(22(26)31)16-17-10-8-7-9-11-17/h7-11,14,19H,6,12-13,15-16H2,1-5H3/b18-14+/t19-,26-/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate has a molecular weight of 500.55 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate is sourced from PubChem (CID 10864015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).