tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate

C21H29FN2O7 — CID 91115580

IUPACtert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate
SMILESCOC(=O)CN1C(=O)COCCOCN(C(=O)OC(C)(C)C)CC1c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O7/c1-21(2,3)31-20(27)23-11-17(15-5-7-16(22)8-6-15)24(12-19(26)28-4)18(25)13-29-9-10-30-14-23/h5-8,17H,9-14H2,1-4H3
InChIKeyBAACLOQWLVQUCY-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate

tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate (PubChem CID 91115580) has the molecular formula C21H29FN2O7 and a molecular weight of 440.47 g/mol. Its IUPAC name is tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate
PubChem CID91115580
Molecular FormulaC21H29FN2O7
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Nametert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate
SMILESCOC(=O)CN1C(=O)COCCOCN(C(=O)OC(C)(C)C)CC1c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O7/c1-21(2,3)31-20(27)23-11-17(15-5-7-16(22)8-6-15)24(12-19(26)28-4)18(25)13-29-9-10-30-14-23/h5-8,17H,9-14H2,1-4H3
InChIKeyBAACLOQWLVQUCY-UHFFFAOYSA-N
XLogP2.11
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate?
The IUPAC name of tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate (CID 91115580) is tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate?
The canonical SMILES for tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate is COC(=O)CN1C(=O)COCCOCN(C(=O)OC(C)(C)C)CC1c1ccc(F)cc1.
What is the InChIKey of tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate?
The InChIKey is BAACLOQWLVQUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O7/c1-21(2,3)31-20(27)23-11-17(15-5-7-16(22)8-6-15)24(12-19(26)28-4)18(25)13-29-9-10-30-14-23/h5-8,17H,9-14H2,1-4H3.
What are the key properties of tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate?
tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-fluorophenyl)-6-(2-methoxy-2-oxoethyl)-7-oxo-1,9-dioxa-3,6-diazacycloundecane-3-carboxylate is sourced from PubChem (CID 91115580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).