(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

C14H17F2NO4 — CID 56894129

IUPAC(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOc1c(F)ccc(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1F
InChIInChI=1S/C14H17F2NO4/c1-21-13-10(15)3-2-9(12(13)16)14(20)17-5-4-8(7-18)11(19)6-17/h2-3,8,11,18-19H,4-7H2,1H3/t8-,11+/m1/s1
InChIKeyAPNGCGXIYPNLPM-KCJUWKMLSA-N
MW301.29 g/mol
LogP0.79
Rot. Bonds3

About (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 56894129) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID56894129
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOc1c(F)ccc(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1F
InChIInChI=1S/C14H17F2NO4/c1-21-13-10(15)3-2-9(12(13)16)14(20)17-5-4-8(7-18)11(19)6-17/h2-3,8,11,18-19H,4-7H2,1H3/t8-,11+/m1/s1
InChIKeyAPNGCGXIYPNLPM-KCJUWKMLSA-N
XLogP0.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103900375
(2,4-difluoro-3-methoxyphenyl)-[4-[(1R)-1-pyrrolidin-1-ylethyl]piperidin-1-yl]methanone
CID 95876102
[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134700123
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 155492853
1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95124868
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 100611568
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 56885604
(2,4-difluoro-3-methoxyphenyl)-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164699456
(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56902030
(5-chloro-2-pyridinyl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133132576

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 56894129) is (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is COc1c(F)ccc(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1F.
What is the InChIKey of (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is APNGCGXIYPNLPM-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-21-13-10(15)3-2-9(12(13)16)14(20)17-5-4-8(7-18)11(19)6-17/h2-3,8,11,18-19H,4-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 301.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 56894129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).