(2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone

C16H23NO2 — CID 126799939

IUPAC(2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CC[C@H](CO)C[C@@H]2C)c1C
InChIInChI=1S/C16H23NO2/c1-11-5-4-6-15(13(11)3)16(19)17-8-7-14(10-18)9-12(17)2/h4-6,12,14,18H,7-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyXGHUOYGAOWJDJC-JSGCOSHPSA-N
MW261.37 g/mol
LogP2.54
Rot. Bonds2

About (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone

(2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone (PubChem CID 126799939) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
PubChem CID126799939
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CC[C@H](CO)C[C@@H]2C)c1C
InChIInChI=1S/C16H23NO2/c1-11-5-4-6-15(13(11)3)16(19)17-8-7-14(10-18)9-12(17)2/h4-6,12,14,18H,7-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyXGHUOYGAOWJDJC-JSGCOSHPSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone (CID 126799939) is (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone is Cc1cccc(C(=O)N2CC[C@H](CO)C[C@@H]2C)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The InChIKey is XGHUOYGAOWJDJC-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-5-4-6-15(13(11)3)16(19)17-8-7-14(10-18)9-12(17)2/h4-6,12,14,18H,7-10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
(2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone has a molecular weight of 261.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-[(2S,4S)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 126799939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).