2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid

C11H17N3O3 — CID 82377495

IUPAC2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid
SMILESCN(C)CC1CN(C)c2c(c[nH]c2C(=O)O)O1
InChIInChI=1S/C11H17N3O3/c1-13(2)5-7-6-14(3)10-8(17-7)4-12-9(10)11(15)16/h4,7,12H,5-6H2,1-3H3,(H,15,16)
InChIKeyRFWXFLYJQGZFRG-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.47
Rot. Bonds3

About 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid

2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid (PubChem CID 82377495) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid
PubChem CID82377495
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid
SMILESCN(C)CC1CN(C)c2c(c[nH]c2C(=O)O)O1
InChIInChI=1S/C11H17N3O3/c1-13(2)5-7-6-14(3)10-8(17-7)4-12-9(10)11(15)16/h4,7,12H,5-6H2,1-3H3,(H,15,16)
InChIKeyRFWXFLYJQGZFRG-UHFFFAOYSA-N
XLogP0.47
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid (CID 82377495) is 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid is CN(C)CC1CN(C)c2c(c[nH]c2C(=O)O)O1.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid?
The InChIKey is RFWXFLYJQGZFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-13(2)5-7-6-14(3)10-8(17-7)4-12-9(10)11(15)16/h4,7,12H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid?
2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid is sourced from PubChem (CID 82377495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).