tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate

C17H34N2O6 — CID 3090880

IUPACtert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCOCCNCCOCCOCC1
InChIInChI=1S/C17H34N2O6/c1-17(2,3)25-16(20)19-6-10-23-14-12-21-8-4-18-5-9-22-13-15-24-11-7-19/h18H,4-15H2,1-3H3
InChIKeyNHQQMMBHSBWXAI-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.89
Rot. Bonds

About tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate

tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate (PubChem CID 3090880) has the molecular formula C17H34N2O6 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
PubChem CID3090880
Molecular FormulaC17H34N2O6
Molecular Weight362.47 g/mol
Exact Mass362.24
IUPAC Nametert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCOCCNCCOCCOCC1
InChIInChI=1S/C17H34N2O6/c1-17(2,3)25-16(20)19-6-10-23-14-12-21-8-4-18-5-9-22-13-15-24-11-7-19/h18H,4-15H2,1-3H3
InChIKeyNHQQMMBHSBWXAI-UHFFFAOYSA-N
XLogP0.89
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,4,10,13-Tetraoxa-7,16-diaza-cyclooctadecane-7,16-dicarboxylic acid di-tert-butyl ester
CID 655083
tert-butyl N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}carbamate
CID 9881394
tert-Butyl (2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethyl)carbamate
CID 10493865
1,4,10-Trioxa-7,13-diaza-cyclopentadecane-7,13-dicarboxylic acid di-tert-butyl ester
CID 645158
Boc-NH-PEG4-amine
CID 11688612
tert-butyl N-(2-(2-aminoethoxy)ethyl)-N-methylcarbamate
CID 85823338
BocNH-PEG2-CH2CH2NHMe
CID 86230361
Tert-butyl (2-((2-(2-hydroxyethoxy)ethyl)amino)ethyl)(methyl)carbamate
CID 91665611
tert-butyl N-methyl-N-{2-[2-(methylamino)ethoxy]ethyl}carbamate
CID 96598672
t-Boc-N-Amido-PEG4-Propargyl
CID 123132112
BocNH-PEG5-CH2CH2Br
CID 137346995
Boc-PEG-amine (n=11)
CID 5079724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate?
The IUPAC name of tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate (CID 3090880) is tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate.
What is the SMILES notation for tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate?
The canonical SMILES for tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate is CC(C)(C)OC(=O)N1CCOCCOCCNCCOCCOCC1.
What is the InChIKey of tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate?
The InChIKey is NHQQMMBHSBWXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O6/c1-17(2,3)25-16(20)19-6-10-23-14-12-21-8-4-18-5-9-22-13-15-24-11-7-19/h18H,4-15H2,1-3H3.
What are the key properties of tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate?
tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate is sourced from PubChem (CID 3090880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).