tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

C31H46N4O8 — CID 158570326

IUPACtert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2.CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C19H26N2O4.C12H20N2O4/c1-18(2,3)24-16(22)20-11-9-19(10-12-20)14-21(17(23)25-19)13-15-7-5-4-6-8-15;1-11(2,3)18-10(16)14-6-4-12(5-7-14)8-13-9(15)17-12/h4-8H,9-14H2,1-3H3;4-8H2,1-3H3,(H,13,15)
InChIKeyHRZOPUJKVTZYSD-UHFFFAOYSA-N
MW602.73 g/mol
LogP4.90
Rot. Bonds2

About tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 158570326) has the molecular formula C31H46N4O8 and a molecular weight of 602.73 g/mol. Its IUPAC name is tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID158570326
Molecular FormulaC31H46N4O8
Molecular Weight602.73 g/mol
Exact Mass602.33
IUPAC Nametert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2.CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C19H26N2O4.C12H20N2O4/c1-18(2,3)24-16(22)20-11-9-19(10-12-20)14-21(17(23)25-19)13-15-7-5-4-6-8-15;1-11(2,3)18-10(16)14-6-4-12(5-7-14)8-13-9(15)17-12/h4-8H,9-14H2,1-3H3;4-8H2,1-3H3,(H,13,15)
InChIKeyHRZOPUJKVTZYSD-UHFFFAOYSA-N
XLogP4.90
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 10015278
3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901855
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
(5R)-3-benzyl-7-(2,2-diphenylacetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125003734
tert-butyl 10-benzyl-11-oxospiro[2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-1'-carboxylate
CID 175661124
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
3-benzyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 77058995
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate
CID 163794916
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (CID 158570326) is tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2.CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)O2.
What is the InChIKey of tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is HRZOPUJKVTZYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.C12H20N2O4/c1-18(2,3)24-16(22)20-11-9-19(10-12-20)14-21(17(23)25-19)13-15-7-5-4-6-8-15;1-11(2,3)18-10(16)14-6-4-12(5-7-14)8-13-9(15)17-12/h4-8H,9-14H2,1-3H3;4-8H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 602.73 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 158570326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).