1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone

C17H25FN2O3 — CID 70771926

IUPAC1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCC[C@@]1(O)CCN(C(=O)CN(C)Cc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C17H25FN2O3/c1-3-17(23)8-9-20(11-15(17)21)16(22)12-19(2)10-13-4-6-14(18)7-5-13/h4-7,15,21,23H,3,8-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyMKRWGYGVPQCSLR-NVXWUHKLSA-N
MW324.40 g/mol
LogP0.99
Rot. Bonds5

About 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone

1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (PubChem CID 70771926) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
PubChem CID70771926
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCC[C@@]1(O)CCN(C(=O)CN(C)Cc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C17H25FN2O3/c1-3-17(23)8-9-20(11-15(17)21)16(22)12-19(2)10-13-4-6-14(18)7-5-13/h4-7,15,21,23H,3,8-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyMKRWGYGVPQCSLR-NVXWUHKLSA-N
XLogP0.99
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone with MolForge

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-methylacetamide
CID 53612295
N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-methylacetamide
CID 53625300
1-(2,3-Difluorobenzyl)-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
CID 56711070
1-(2-Fluorobenzyl)-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
CID 56715410
N-benzyl-2-[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]acetamide
CID 71783281
2-[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 71783283
(3R*,4R*)-1-[N-(2-fluorobenzyl)-N-methylglycyl]-3,4-dimethyl-3-pyrrolidinol
CID 72845351
(3S*,4R*)-1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-3,4-diol
CID 72859743
1-[N-(2-fluorobenzyl)-N-methylglycyl]-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
CID 74251267
(S)-1-{[(p-fluorophenyl)methyl]carbamoylcarbonylamino}-3-methoxy-2-methyl-2-propanol
CID 95368946
(E)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 145965590
(E)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 145978357

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (CID 70771926) is 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is CC[C@@]1(O)CCN(C(=O)CN(C)Cc2ccc(F)cc2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The InChIKey is MKRWGYGVPQCSLR-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-3-17(23)8-9-20(11-15(17)21)16(22)12-19(2)10-13-4-6-14(18)7-5-13/h4-7,15,21,23H,3,8-12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone has a molecular weight of 324.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 70771926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).