(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C12H16N2O3 — CID 106666922

IUPAC(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCc1cccc(N)c1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H16N2O3/c1-7-3-2-4-8(13)11(7)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3
InChIKeyAWJODCDOIAKBEJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.25
Rot. Bonds1

About (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106666922) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106666922
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCc1cccc(N)c1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H16N2O3/c1-7-3-2-4-8(13)11(7)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3
InChIKeyAWJODCDOIAKBEJ-UHFFFAOYSA-N
XLogP-0.25
TPSA86.79 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 ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-6-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211671
(2-amino-6-methylphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61116229
(2-amino-6-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372607
(2-amino-6-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 16792662
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
(2-amino-6-methylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835108
(2-amino-6-methylphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113416766
(2-amino-6-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81206264
(2-amino-6-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102753
(2-amino-6-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585622
4-(2-amino-6-methylbenzoyl)-1-methylpiperazin-2-one
CID 64682560
(2-amino-6-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 43592329

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106666922) is (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is Cc1cccc(N)c1C(=O)N1CC(O)C(O)C1.
What is the InChIKey of (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is AWJODCDOIAKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-3-2-4-8(13)11(7)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3.
What are the key properties of (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 236.27 g/mol, XLogP of -0.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106666922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).