tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate

C22H34N2O3 — CID 163794916

IUPACtert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C)(C)N(Cc3ccccc3)C2)OC1
InChIInChI=1S/C22H34N2O3/c1-20(2,3)27-19(25)23-14-13-22(26-17-23)12-11-21(4,5)24(16-22)15-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3
InChIKeyMZYFLQNRZQCKCA-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 163794916) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID163794916
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Nametert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C)(C)N(Cc3ccccc3)C2)OC1
InChIInChI=1S/C22H34N2O3/c1-20(2,3)27-19(25)23-14-13-22(26-17-23)12-11-21(4,5)24(16-22)15-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3
InChIKeyMZYFLQNRZQCKCA-UHFFFAOYSA-N
XLogP4.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 122235278
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
4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate
CID 166543255
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate (CID 163794916) is tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(C)(C)N(Cc3ccccc3)C2)OC1.
What is the InChIKey of tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is MZYFLQNRZQCKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-20(2,3)27-19(25)23-14-13-22(26-17-23)12-11-21(4,5)24(16-22)15-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3.
What are the key properties of tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 163794916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).