ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate

C22H42N2O8 — CID 655083

IUPACditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1
InChIInChI=1S/C22H42N2O8/c1-21(2,3)31-19(25)23-7-11-27-15-17-29-13-9-24(20(26)32-22(4,5)6)10-14-30-18-16-28-12-8-23/h7-18H2,1-6H3
InChIKeyBVGWAPQYAVOGPI-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.54
Rot. Bonds

About ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate

ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate (PubChem CID 655083) has the molecular formula C22H42N2O8 and a molecular weight of 462.58 g/mol. Its IUPAC name is ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
PubChem CID655083
Molecular FormulaC22H42N2O8
Molecular Weight462.58 g/mol
Exact Mass462.29
IUPAC Nameditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1
InChIInChI=1S/C22H42N2O8/c1-21(2,3)31-19(25)23-7-11-27-15-17-29-13-9-24(20(26)32-22(4,5)6)10-14-30-18-16-28-12-8-23/h7-18H2,1-6H3
InChIKeyBVGWAPQYAVOGPI-UHFFFAOYSA-N
XLogP2.54
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The IUPAC name of ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate (CID 655083) is ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate.
What is the SMILES notation for ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The canonical SMILES for ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate is CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1.
What is the InChIKey of ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The InChIKey is BVGWAPQYAVOGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O8/c1-21(2,3)31-19(25)23-7-11-27-15-17-29-13-9-24(20(26)32-22(4,5)6)10-14-30-18-16-28-12-8-23/h7-18H2,1-6H3.
What are the key properties of ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate has a molecular weight of 462.58 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate is sourced from PubChem (CID 655083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).