ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate

C20H38N2O7 — CID 645158

IUPACditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C20H38N2O7/c1-19(2,3)28-17(23)21-7-11-25-12-8-22(18(24)29-20(4,5)6)10-14-27-16-15-26-13-9-21/h7-16H2,1-6H3
InChIKeyXOMDRXUNNMVLEY-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.52
Rot. Bonds

About ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate

ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate (PubChem CID 645158) has the molecular formula C20H38N2O7 and a molecular weight of 418.53 g/mol. Its IUPAC name is ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate
PubChem CID645158
Molecular FormulaC20H38N2O7
Molecular Weight418.53 g/mol
Exact Mass418.27
IUPAC Nameditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C20H38N2O7/c1-19(2,3)28-17(23)21-7-11-25-12-8-22(18(24)29-20(4,5)6)10-14-27-16-15-26-13-9-21/h7-16H2,1-6H3
InChIKeyXOMDRXUNNMVLEY-UHFFFAOYSA-N
XLogP2.52
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate with MolForge

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Related Compounds

Butyl 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carboxylate
CID 5135482
Butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
CID 3805738
1,4,10,13-Tetraoxa-7,16-diaza-cyclooctadecane-7,16-dicarboxylic acid di-tert-butyl ester
CID 655083
Tert-butyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
CID 3090880
Dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
CID 660708
Diethyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate
CID 660650
1,4,10,13-Tetraoxa-7,16-diaza-cyclooctadecane-7,16-dicarboxylic acid diethyl ester
CID 575680
4,10-DI-Tert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
CID 5151455
Boc-MeN-PEG3-CH2CH2NH2
CID 88878564
Ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
CID 766197
Tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
CID 3922219
Ethyl 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carboxylate
CID 23856432

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate?
The IUPAC name of ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate (CID 645158) is ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate.
What is the SMILES notation for ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate?
The canonical SMILES for ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate is CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCC1.
What is the InChIKey of ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate?
The InChIKey is XOMDRXUNNMVLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O7/c1-19(2,3)28-17(23)21-7-11-25-12-8-22(18(24)29-20(4,5)6)10-14-27-16-15-26-13-9-21/h7-16H2,1-6H3.
What are the key properties of ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate?
ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxylate is sourced from PubChem (CID 645158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).