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

C16H30N2O3 — CID 72898273

IUPAC3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOCC[C@]1(O)CCN(CCC(=O)N2CCCC2)C[C@H]1C
InChIInChI=1S/C16H30N2O3/c1-14-13-17(11-6-16(14,20)7-12-21-2)10-5-15(19)18-8-3-4-9-18/h14,20H,3-13H2,1-2H3/t14-,16-/m1/s1
InChIKeyULZZTRJUZHRNAX-GDBMZVCRSA-N
MW298.43 g/mol
LogP1.11
Rot. Bonds6

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

3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 72898273) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID72898273
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOCC[C@]1(O)CCN(CCC(=O)N2CCCC2)C[C@H]1C
InChIInChI=1S/C16H30N2O3/c1-14-13-17(11-6-16(14,20)7-12-21-2)10-5-15(19)18-8-3-4-9-18/h14,20H,3-13H2,1-2H3/t14-,16-/m1/s1
InChIKeyULZZTRJUZHRNAX-GDBMZVCRSA-N
XLogP1.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cycloheptyl-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone
CID 156603388
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86931018
3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97132495
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
CID 156605534
[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72859934
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 72854038
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
4-[2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 72876061
(3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
CID 72913982
N-benzyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
CID 156605068
1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
CID 107406466

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 72898273) is 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is COCC[C@]1(O)CCN(CCC(=O)N2CCCC2)C[C@H]1C.
What is the InChIKey of 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ULZZTRJUZHRNAX-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-14-13-17(11-6-16(14,20)7-12-21-2)10-5-15(19)18-8-3-4-9-18/h14,20H,3-13H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 298.43 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 72898273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).