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

C14H23N3O3 — CID 72911841

IUPAC[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCOCC[C@]1(O)CCN(C(=O)c2cnn(C)c2)C[C@H]1C
InChIInChI=1S/C14H23N3O3/c1-11-9-17(6-4-14(11,19)5-7-20-3)13(18)12-8-15-16(2)10-12/h8,10-11,19H,4-7,9H2,1-3H3/t11-,14-/m1/s1
InChIKeyRXUGCGMYSFYZIC-BXUZGUMPSA-N
MW281.36 g/mol
LogP0.67
Rot. Bonds4

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

[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 72911841) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID72911841
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCOCC[C@]1(O)CCN(C(=O)c2cnn(C)c2)C[C@H]1C
InChIInChI=1S/C14H23N3O3/c1-11-9-17(6-4-14(11,19)5-7-20-3)13(18)12-8-15-16(2)10-12/h8,10-11,19H,4-7,9H2,1-3H3/t11-,14-/m1/s1
InChIKeyRXUGCGMYSFYZIC-BXUZGUMPSA-N
XLogP0.67
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 72911841) is [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is COCC[C@]1(O)CCN(C(=O)c2cnn(C)c2)C[C@H]1C.
What is the InChIKey of [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is RXUGCGMYSFYZIC-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-11-9-17(6-4-14(11,19)5-7-20-3)13(18)12-8-15-16(2)10-12/h8,10-11,19H,4-7,9H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 281.36 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 72911841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).