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

C11H17N3O3 — CID 82377464

IUPAC3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
SMILESCN(C)CC1CN(C)c2cc(C(=O)O)[nH]c2O1
InChIInChI=1S/C11H17N3O3/c1-13(2)5-7-6-14(3)9-4-8(11(15)16)12-10(9)17-7/h4,7,12H,5-6H2,1-3H3,(H,15,16)
InChIKeyFFQRBHBHPZMCBF-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.47
Rot. Bonds3

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

3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid (PubChem CID 82377464) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
PubChem CID82377464
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
SMILESCN(C)CC1CN(C)c2cc(C(=O)O)[nH]c2O1
InChIInChI=1S/C11H17N3O3/c1-13(2)5-7-6-14(3)9-4-8(11(15)16)12-10(9)17-7/h4,7,12H,5-6H2,1-3H3,(H,15,16)
InChIKeyFFQRBHBHPZMCBF-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

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

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Related Compounds

2-[(dimethylamino)methyl]-4-methyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-5-carboxylic acid
CID 82377495
1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82377501
(6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 171370263
4-methyl-2-propan-2-yl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxylic acid
CID 82377471
4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 63274163
(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methanol
CID 139709225
4-amino-5-[2-(dimethylamino)ethyl]-1H-pyrrole-2-carboxylic acid
CID 82398978
5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]furan-3-carboxylic acid
CID 113432329
2,4-dimethyl-6-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylic acid
CID 90283410
1-[5-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966882
2-[(dimethylamino)methyl]-6-methyl-3-oxo-4H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
CID 82377601
2,4-dimethyl-3,6-dihydro-2H-pyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
CID 82377480

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid (CID 82377464) is 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid is CN(C)CC1CN(C)c2cc(C(=O)O)[nH]c2O1.
What is the InChIKey of 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid?
The InChIKey is FFQRBHBHPZMCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-13(2)5-7-6-14(3)9-4-8(11(15)16)12-10(9)17-7/h4,7,12H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid?
3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-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 3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid is sourced from PubChem (CID 82377464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).