methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate

C13H17NO4 — CID 84634279

IUPACmethyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(CO)C(C)N2C
InChIInChI=1S/C13H17NO4/c1-8-12(7-15)18-11-6-9(13(16)17-3)4-5-10(11)14(8)2/h4-6,8,12,15H,7H2,1-3H3
InChIKeyJDRUAWWZPNBYRW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.05
Rot. Bonds2

About methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate

methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate (PubChem CID 84634279) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
PubChem CID84634279
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(CO)C(C)N2C
InChIInChI=1S/C13H17NO4/c1-8-12(7-15)18-11-6-9(13(16)17-3)4-5-10(11)14(8)2/h4-6,8,12,15H,7H2,1-3H3
InChIKeyJDRUAWWZPNBYRW-UHFFFAOYSA-N
XLogP1.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-ethyl-3-oxo-4-propyl-1,4-benzoxazine-7-carboxylate
CID 70261480
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262
methyl 2-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84634284
2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 84626820
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466637
ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 163269885
methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
CID 25138935
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
1-(7-bromo-3,4-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-methylmethanamine
CID 84643450
methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
CID 81219672
methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 126677837

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The IUPAC name of methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate (CID 84634279) is methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate is COC(=O)c1ccc2c(c1)OC(CO)C(C)N2C.
What is the InChIKey of methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The InChIKey is JDRUAWWZPNBYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-12(7-15)18-11-6-9(13(16)17-3)4-5-10(11)14(8)2/h4-6,8,12,15H,7H2,1-3H3.
What are the key properties of methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 84634279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).