tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate

C13H21NO4 — CID 134242401

IUPACtert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate
SMILESCC(C)C[C@H]1C(=O)[C@]2(CO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)6-9-10(15)13(7-17-13)14(9)11(16)18-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-,13+/m0/s1
InChIKeyWURMXMSGWOUKDT-TVQRCGJNSA-N
MW255.31 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate

tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate (PubChem CID 134242401) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate
PubChem CID134242401
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate
SMILESCC(C)C[C@H]1C(=O)[C@]2(CO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)6-9-10(15)13(7-17-13)14(9)11(16)18-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-,13+/m0/s1
InChIKeyWURMXMSGWOUKDT-TVQRCGJNSA-N
XLogP1.95
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102308156
tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate
CID 102307441
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate
CID 67789885
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 139059102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate (CID 134242401) is tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate is CC(C)C[C@H]1C(=O)[C@]2(CO2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate?
The InChIKey is WURMXMSGWOUKDT-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)6-9-10(15)13(7-17-13)14(9)11(16)18-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-,13+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate?
tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate is sourced from PubChem (CID 134242401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).