1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C16H28N2O3 — CID 94061500

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C16H28N2O3/c1-13-9-14(2)11-18(10-13)15(19)12-17-5-3-16(4-6-17)20-7-8-21-16/h13-14H,3-12H2,1-2H3/t13-,14+
InChIKeyNSANXGRXIQXWJM-OKILXGFUSA-N
MW296.41 g/mol
LogP1.33
Rot. Bonds2

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 94061500) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID94061500
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C16H28N2O3/c1-13-9-14(2)11-18(10-13)15(19)12-17-5-3-16(4-6-17)20-7-8-21-16/h13-14H,3-12H2,1-2H3/t13-,14+
InChIKeyNSANXGRXIQXWJM-OKILXGFUSA-N
XLogP1.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 94061500) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is C[C@@H]1C[C@H](C)CN(C(=O)CN2CCC3(CC2)OCCO3)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is NSANXGRXIQXWJM-OKILXGFUSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-13-9-14(2)11-18(10-13)15(19)12-17-5-3-16(4-6-17)20-7-8-21-16/h13-14H,3-12H2,1-2H3/t13-,14+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 296.41 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 94061500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).