tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate

C21H34N2O3 — CID 174177335

IUPACtert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccccc2)CCCCOCC1
InChIInChI=1S/C21H34N2O3/c1-21(2,3)26-20(24)23-14-9-13-22(12-7-8-16-25-17-15-23)18-19-10-5-4-6-11-19/h4-6,10-11H,7-9,12-18H2,1-3H3
InChIKeyOLASYYRUYYWHAM-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate

tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate (PubChem CID 174177335) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate
PubChem CID174177335
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Nametert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccccc2)CCCCOCC1
InChIInChI=1S/C21H34N2O3/c1-21(2,3)26-20(24)23-14-9-13-22(12-7-8-16-25-17-15-23)18-19-10-5-4-6-11-19/h4-6,10-11H,7-9,12-18H2,1-3H3
InChIKeyOLASYYRUYYWHAM-UHFFFAOYSA-N
XLogP3.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate
CID 173123884
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate?
The IUPAC name of tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate (CID 174177335) is tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate.
What is the SMILES notation for tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate?
The canonical SMILES for tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2ccccc2)CCCCOCC1.
What is the InChIKey of tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate?
The InChIKey is OLASYYRUYYWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-21(2,3)26-20(24)23-14-9-13-22(12-7-8-16-25-17-15-23)18-19-10-5-4-6-11-19/h4-6,10-11H,7-9,12-18H2,1-3H3.
What are the key properties of tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate?
tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 3.93, 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-1-oxa-4,8-diazacyclododecane-4-carboxylate is sourced from PubChem (CID 174177335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).