methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate

C16H15NO6 — CID 54703888

IUPACmethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(O)ccn(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C16H15NO6/c1-21-15(19)7-11-12(18)4-5-17(16(11)20)8-10-2-3-13-14(6-10)23-9-22-13/h2-6,18H,7-9H2,1H3
InChIKeyDBUSYSOMGMSVHA-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.05
Rot. Bonds4

About methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate

methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate (PubChem CID 54703888) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate
PubChem CID54703888
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(O)ccn(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C16H15NO6/c1-21-15(19)7-11-12(18)4-5-17(16(11)20)8-10-2-3-13-14(6-10)23-9-22-13/h2-6,18H,7-9H2,1H3
InChIKeyDBUSYSOMGMSVHA-UHFFFAOYSA-N
XLogP1.05
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
ethyl 1-[(2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 1539302
N,N-Diethyl-3,4-methylenedioxybenzamide
CID 27480
1-(3-Benzo[1,3]dioxol-5-yl-acryloyl)-piperidine-4-carboxylic acid methyl ester
CID 787348
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
1-(1,3-Benzodioxol-5-ylmethyl)-4-hydroxy-3-(phenylmethyl)-2(1H)-pyridinone
CID 54679414
Methyl 2-[1-(3,4-dimethoxybenzyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinyl]acetate
CID 54682925
Methyl 2-[1-(3,4-dimethoxyphenethyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinyl]acetate
CID 54707837
N-Methyl-N-(phenylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654191
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-4-(4-hydroxy-benzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester
CID 2270378
6-[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-cyclohex-3-enecarboxylic acid
CID 2900992
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 670803

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate (CID 54703888) is methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate is COC(=O)Cc1c(O)ccn(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate?
The InChIKey is DBUSYSOMGMSVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-21-15(19)7-11-12(18)4-5-17(16(11)20)8-10-2-3-13-14(6-10)23-9-22-13/h2-6,18H,7-9H2,1H3.
What are the key properties of methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate?
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate has a molecular weight of 317.30 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-3-pyridinyl]acetate is sourced from PubChem (CID 54703888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).