2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate

C27H40N2O9 — CID 163694240

IUPAC2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate
SMILESCC(=O)C=C1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1C(=O)CC(=O)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23NO6.C11H17NO3/c1-5-22-13(20)12-11(19)6-10(18)7-16(12)8-17(9-16)14(21)23-15(2,3)4;1-8(13)5-9-6-12(7-9)10(14)15-11(2,3)4/h12H,5-9H2,1-4H3;5H,6-7H2,1-4H3
InChIKeyJVOHTSWDTZFOAX-UHFFFAOYSA-N
MW536.62 g/mol
LogP3.09
Rot. Bonds3

About 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate

2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate (PubChem CID 163694240) has the molecular formula C27H40N2O9 and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate
PubChem CID163694240
Molecular FormulaC27H40N2O9
Molecular Weight536.62 g/mol
Exact Mass536.27
IUPAC Name2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate
SMILESCC(=O)C=C1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1C(=O)CC(=O)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23NO6.C11H17NO3/c1-5-22-13(20)12-11(19)6-10(18)7-16(12)8-17(9-16)14(21)23-15(2,3)4;1-8(13)5-9-6-12(7-9)10(14)15-11(2,3)4/h12H,5-9H2,1-4H3;5H,6-7H2,1-4H3
InChIKeyJVOHTSWDTZFOAX-UHFFFAOYSA-N
XLogP3.09
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate with MolForge

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Related Compounds

2-O-tert-butyl 5-O-ethyl (5R)-7-oxo-2,6-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 124518587
tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 155591898
2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate
CID 126960861
CID 154671989
CID 154671989
3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid
CID 172761368
7-O-tert-butyl 1-O-ethyl 3-oxo-2,7-diazaspiro[4.4]nonane-1,7-dicarboxylate
CID 178200149
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
6-O-tert-butyl 8-O-ethyl 6-azaspiro[3.4]octane-6,8-dicarboxylate
CID 127264203
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
7-O-tert-butyl 5-O-ethyl 2-oxa-7-azaspiro[3.4]octane-5,7-dicarboxylate
CID 166445109

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate (CID 163694240) is 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate is CC(=O)C=C1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1C(=O)CC(=O)CC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate?
The InChIKey is JVOHTSWDTZFOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6.C11H17NO3/c1-5-22-13(20)12-11(19)6-10(18)7-16(12)8-17(9-16)14(21)23-15(2,3)4;1-8(13)5-9-6-12(7-9)10(14)15-11(2,3)4/h12H,5-9H2,1-4H3;5H,6-7H2,1-4H3.
What are the key properties of 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate?
2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate is sourced from PubChem (CID 163694240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).