7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

C14H21NO6 — CID 11098574

IUPAC7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CCC(=O)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-13(2,3)21-12(18)15-8-14(6-5-10(16)20-14)7-9(15)11(17)19-4/h9H,5-8H2,1-4H3/t9-,14?/m0/s1
InChIKeyIKWDBLLKWFMNSR-CUVJYRNJSA-N
MW299.32 g/mol
LogP1.24
Rot. Bonds1

About 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 11098574) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID11098574
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CCC(=O)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-13(2,3)21-12(18)15-8-14(6-5-10(16)20-14)7-9(15)11(17)19-4/h9H,5-8H2,1-4H3/t9-,14?/m0/s1
InChIKeyIKWDBLLKWFMNSR-CUVJYRNJSA-N
XLogP1.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
(2s,4r)-1-N-(t-butoxycarbonyl)-4-n-propylpyrrolidine-2-carboxylic
CID 10868945
(2s,5r)-N-boc-5-t-butylproline methyl ester
CID 10935013
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
CID 18446446
4-(3,3-Difluoro-butyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69470507
4-Butyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69473620
1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122451399
7-O-tert-butyl 8-O-methyl (5R,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
CID 10969015
7-O-tert-butyl 8-O-methyl (5S,8S)-2,6-dioxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
CID 11109781
7-O,8-O-ditert-butyl 3-O-ethyl (5R,8S)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3,7,8-tricarboxylate
CID 17753310
7-O,8-O-ditert-butyl 3-O-ethyl (5S,8S)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3,7,8-tricarboxylate
CID 17753311
(2s,4r)-1-N-(t-butoxycarbonyl)-4-(3-methoxypropyl)pyrrolidine-2-carboxylic
CID 132426811

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (CID 11098574) is 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is COC(=O)[C@@H]1CC2(CCC(=O)O2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is IKWDBLLKWFMNSR-CUVJYRNJSA-N. The full InChI is InChI=1S/C14H21NO6/c1-13(2,3)21-12(18)15-8-14(6-5-10(16)20-14)7-9(15)11(17)19-4/h9H,5-8H2,1-4H3/t9-,14?/m0/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 299.32 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 11098574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).