1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone

C16H26N2O3 — CID 98888715

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone
SMILESCOC[C@@H](NCC(=O)N1C[C@H](C)C[C@H](C)C1)c1ccco1
InChIInChI=1S/C16H26N2O3/c1-12-7-13(2)10-18(9-12)16(19)8-17-14(11-20-3)15-5-4-6-21-15/h4-6,12-14,17H,7-11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyRWZQATABLMBLMF-HZSPNIEDSA-N
MW294.39 g/mol
LogP2.06
Rot. Bonds6

About 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone (PubChem CID 98888715) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone
PubChem CID98888715
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone
SMILESCOC[C@@H](NCC(=O)N1C[C@H](C)C[C@H](C)C1)c1ccco1
InChIInChI=1S/C16H26N2O3/c1-12-7-13(2)10-18(9-12)16(19)8-17-14(11-20-3)15-5-4-6-21-15/h4-6,12-14,17H,7-11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyRWZQATABLMBLMF-HZSPNIEDSA-N
XLogP2.06
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone (CID 98888715) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone is COC[C@@H](NCC(=O)N1C[C@H](C)C[C@H](C)C1)c1ccco1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone?
The InChIKey is RWZQATABLMBLMF-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12-7-13(2)10-18(9-12)16(19)8-17-14(11-20-3)15-5-4-6-21-15/h4-6,12-14,17H,7-11H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone has a molecular weight of 294.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(1R)-1-(furan-2-yl)-2-methoxyethyl]amino]ethanone is sourced from PubChem (CID 98888715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).