(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

C12H16N2O3 — CID 104894013

IUPAC(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(O)c2O)CCN1
InChIInChI=1S/C12H16N2O3/c1-8-7-14(6-5-13-8)12(17)9-3-2-4-10(15)11(9)16/h2-4,8,13,15-16H,5-7H2,1H3/t8-/m1/s1
InChIKeyZOTBAVRRINGJSW-MRVPVSSYSA-N
MW236.27 g/mol
LogP0.53
Rot. Bonds1

About (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 104894013) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID104894013
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(O)c2O)CCN1
InChIInChI=1S/C12H16N2O3/c1-8-7-14(6-5-13-8)12(17)9-3-2-4-10(15)11(9)16/h2-4,8,13,15-16H,5-7H2,1H3/t8-/m1/s1
InChIKeyZOTBAVRRINGJSW-MRVPVSSYSA-N
XLogP0.53
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82829933
(1-hydroxynaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426440
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557
(2-hydroxy-4-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426616
(2,3-difluorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81428714
(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406
(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427467
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (CID 104894013) is (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2cccc(O)c2O)CCN1.
What is the InChIKey of (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is ZOTBAVRRINGJSW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-7-14(6-5-13-8)12(17)9-3-2-4-10(15)11(9)16/h2-4,8,13,15-16H,5-7H2,1H3/t8-/m1/s1.
What are the key properties of (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 236.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 104894013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).