3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one

C18H29N3O2 — CID 95352561

IUPAC3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)c1nccn1[C@@H]1CCCN(C(=O)CC[C@@H]2CCCO2)C1
InChIInChI=1S/C18H29N3O2/c1-14(2)18-19-9-11-21(18)15-5-3-10-20(13-15)17(22)8-7-16-6-4-12-23-16/h9,11,14-16H,3-8,10,12-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyVBEDUKLLHPWQQM-CVEARBPZSA-N
MW319.45 g/mol
LogP3.13
Rot. Bonds5

About 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one

3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 95352561) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID95352561
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)c1nccn1[C@@H]1CCCN(C(=O)CC[C@@H]2CCCO2)C1
InChIInChI=1S/C18H29N3O2/c1-14(2)18-19-9-11-21(18)15-5-3-10-20(13-15)17(22)8-7-16-6-4-12-23-16/h9,11,14-16H,3-8,10,12-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyVBEDUKLLHPWQQM-CVEARBPZSA-N
XLogP3.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95338418
[(2R)-oxolan-2-yl]-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 95349495
1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 95736354
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95736318
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95569090
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95569091
(2R)-2-morpholin-4-yl-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 95337848
1-[(3S)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 95606683
1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 95606682
2H-benzotriazol-5-yl-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 95343023
2H-benzotriazol-5-yl-[(3S)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 95343024
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one (CID 95352561) is 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one is CC(C)c1nccn1[C@@H]1CCCN(C(=O)CC[C@@H]2CCCO2)C1.
What is the InChIKey of 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is VBEDUKLLHPWQQM-CVEARBPZSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(2)18-19-9-11-21(18)15-5-3-10-20(13-15)17(22)8-7-16-6-4-12-23-16/h9,11,14-16H,3-8,10,12-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one?
3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 319.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-oxolan-2-yl]-1-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95352561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).