(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

C13H17NO4 — CID 114344445

IUPAC(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cccc(O)c2O)C1
InChIInChI=1S/C13H17NO4/c1-18-8-9-5-6-14(7-9)13(17)10-3-2-4-11(15)12(10)16/h2-4,9,15-16H,5-8H2,1H3
InChIKeySTXQPIZXTHYJBJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.21
Rot. Bonds3

About (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 114344445) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID114344445
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cccc(O)c2O)C1
InChIInChI=1S/C13H17NO4/c1-18-8-9-5-6-14(7-9)13(17)10-3-2-4-11(15)12(10)16/h2-4,9,15-16H,5-8H2,1H3
InChIKeySTXQPIZXTHYJBJ-UHFFFAOYSA-N
XLogP1.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
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

(2-hydroxy-3-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64599551
[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114802128
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 64598036
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
[3-(methoxymethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 64599208
methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
CID 114343728
(2-amino-4-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 115413350
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 122139592
(2-iodophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63980357

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 114344445) is (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2cccc(O)c2O)C1.
What is the InChIKey of (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is STXQPIZXTHYJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-8-9-5-6-14(7-9)13(17)10-3-2-4-11(15)12(10)16/h2-4,9,15-16H,5-8H2,1H3.
What are the key properties of (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 251.28 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114344445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).