N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide

C16H23N3O4 — CID 136564415

IUPACN-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESO=C(Nc1noc2c1CCCC2)N1CCC2(CC1)COCCO2
InChIInChI=1S/C16H23N3O4/c20-15(17-14-12-3-1-2-4-13(12)23-18-14)19-7-5-16(6-8-19)11-21-9-10-22-16/h1-11H2,(H,17,18,20)
InChIKeyWDXWBSMCJOSBGR-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.97
Rot. Bonds1

About N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide

N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 136564415) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID136564415
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESO=C(Nc1noc2c1CCCC2)N1CCC2(CC1)COCCO2
InChIInChI=1S/C16H23N3O4/c20-15(17-14-12-3-1-2-4-13(12)23-18-14)19-7-5-16(6-8-19)11-21-9-10-22-16/h1-11H2,(H,17,18,20)
InChIKeyWDXWBSMCJOSBGR-UHFFFAOYSA-N
XLogP1.97
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 136564415) is N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide is O=C(Nc1noc2c1CCCC2)N1CCC2(CC1)COCCO2.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is WDXWBSMCJOSBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c20-15(17-14-12-3-1-2-4-13(12)23-18-14)19-7-5-16(6-8-19)11-21-9-10-22-16/h1-11H2,(H,17,18,20).
What are the key properties of N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide?
N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,4-dioxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 136564415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).