2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone

C14H17Cl2NO3 — CID 133128631

IUPAC2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
SMILESC[C@@]1(O)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C[C@H]1O
InChIInChI=1S/C14H17Cl2NO3/c1-14(20)4-5-17(8-12(14)18)13(19)7-9-2-3-10(15)11(16)6-9/h2-3,6,12,18,20H,4-5,7-8H2,1H3/t12-,14-/m1/s1
InChIKeyPGQJZDIQULBGGT-TZMCWYRMSA-N
MW318.20 g/mol
LogP1.88
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone (PubChem CID 133128631) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
PubChem CID133128631
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
SMILESC[C@@]1(O)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C[C@H]1O
InChIInChI=1S/C14H17Cl2NO3/c1-14(20)4-5-17(8-12(14)18)13(19)7-9-2-3-10(15)11(16)6-9/h2-3,6,12,18,20H,4-5,7-8H2,1H3/t12-,14-/m1/s1
InChIKeyPGQJZDIQULBGGT-TZMCWYRMSA-N
XLogP1.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone (CID 133128631) is 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone is C[C@@]1(O)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C[C@H]1O.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone?
The InChIKey is PGQJZDIQULBGGT-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-14(20)4-5-17(8-12(14)18)13(19)7-9-2-3-10(15)11(16)6-9/h2-3,6,12,18,20H,4-5,7-8H2,1H3/t12-,14-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone has a molecular weight of 318.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 133128631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).