tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate

C13H21NO4 — CID 155970515

IUPACtert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCOCC2)C1C=O
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-13(10(14)8-15)4-6-17-7-5-13/h8,10H,4-7,9H2,1-3H3
InChIKeyOFPAKJLTTFGVJR-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.60
Rot. Bonds1

About tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 155970515) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID155970515
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCOCC2)C1C=O
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-13(10(14)8-15)4-6-17-7-5-13/h8,10H,4-7,9H2,1-3H3
InChIKeyOFPAKJLTTFGVJR-UHFFFAOYSA-N
XLogP1.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 97111510
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate
CID 141300395
tert-butyl 5-amino-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 71305964
2-O-tert-butyl 4-O-ethyl 8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxylate
CID 170758425
tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 170562316
tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
CID 58017286
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl 2-tert-butyl-5,5-difluoropiperidine-1-carboxylate
CID 168743098
tert-butyl 1-hydroxy-2-azaspiro[4.4]non-7-ene-2-carboxylate
CID 142283512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate (CID 155970515) is tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCOCC2)C1C=O.
What is the InChIKey of tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is OFPAKJLTTFGVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-13(10(14)8-15)4-6-17-7-5-13/h8,10H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 155970515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).