3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one

C23H32N2O4 — CID 10201008

IUPAC3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCC1(C)COC2(CCC(N3CCC(n4c(=O)oc5ccccc54)CC3)CC2)OC1
InChIInChI=1S/C23H32N2O4/c1-22(2)15-27-23(28-16-22)11-7-17(8-12-23)24-13-9-18(10-14-24)25-19-5-3-4-6-20(19)29-21(25)26/h3-6,17-18H,7-16H2,1-2H3
InChIKeyWVDHQGHFCFAMIV-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.94
Rot. Bonds2

About 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one

3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 10201008) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one
PubChem CID10201008
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCC1(C)COC2(CCC(N3CCC(n4c(=O)oc5ccccc54)CC3)CC2)OC1
InChIInChI=1S/C23H32N2O4/c1-22(2)15-27-23(28-16-22)11-7-17(8-12-23)24-13-9-18(10-14-24)25-19-5-3-4-6-20(19)29-21(25)26/h3-6,17-18H,7-16H2,1-2H3
InChIKeyWVDHQGHFCFAMIV-UHFFFAOYSA-N
XLogP3.94
TPSA56.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one (CID 10201008) is 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one is CC1(C)COC2(CCC(N3CCC(n4c(=O)oc5ccccc54)CC3)CC2)OC1.
What is the InChIKey of 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one?
The InChIKey is WVDHQGHFCFAMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-22(2)15-27-23(28-16-22)11-7-17(8-12-23)24-13-9-18(10-14-24)25-19-5-3-4-6-20(19)29-21(25)26/h3-6,17-18H,7-16H2,1-2H3.
What are the key properties of 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one?
3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one has a molecular weight of 400.52 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)piperidin-4-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 10201008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).