1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C16H27N3O3 — CID 70725058

IUPAC1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCOCC[C@]1(O)CCN(C(=O)CCc2cnn(C)c2)C[C@H]1C
InChIInChI=1S/C16H27N3O3/c1-13-11-19(8-6-16(13,21)7-9-22-3)15(20)5-4-14-10-17-18(2)12-14/h10,12-13,21H,4-9,11H2,1-3H3/t13-,16-/m1/s1
InChIKeyBKCAIOQTZIQOBX-CZUORRHYSA-N
MW309.41 g/mol
LogP0.99
Rot. Bonds6

About 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 70725058) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID70725058
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCOCC[C@]1(O)CCN(C(=O)CCc2cnn(C)c2)C[C@H]1C
InChIInChI=1S/C16H27N3O3/c1-13-11-19(8-6-16(13,21)7-9-22-3)15(20)5-4-14-10-17-18(2)12-14/h10,12-13,21H,4-9,11H2,1-3H3/t13-,16-/m1/s1
InChIKeyBKCAIOQTZIQOBX-CZUORRHYSA-N
XLogP0.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R*,4R*)-4-ethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-3,4-diol
CID 70739368
(3R*,4R*)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72845002
(3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinol
CID 72890787
(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinol
CID 72911841
[4-(2-Hydroxycyclopentyl)piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 71878415
(3R*,4R*)-3,4-dimethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinol
CID 72856915
(1R*,3S*)-3-ethoxy-7-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72875131
(1R*,3S*)-7-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72920058
1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402144
1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402146
1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402226
(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 146402277

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 70725058) is 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is COCC[C@]1(O)CCN(C(=O)CCc2cnn(C)c2)C[C@H]1C.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is BKCAIOQTZIQOBX-CZUORRHYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-13-11-19(8-6-16(13,21)7-9-22-3)15(20)5-4-14-10-17-18(2)12-14/h10,12-13,21H,4-9,11H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 309.41 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70725058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).