ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate

C22H26N2O6 — CID 158675518

IUPACethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
SMILESCCOC(=O)C1CNc2ccccc2O1.CCOC(=O)C1COc2ccccc2N1
InChIInChI=1S/2C11H13NO3/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9;1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10/h3-6,9,12H,2,7H2,1H3;3-6,10,12H,2,7H2,1H3
InChIKeyIELUGWJKOXGVIH-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.85
Rot. Bonds4

About ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate

ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate (PubChem CID 158675518) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
PubChem CID158675518
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nameethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
SMILESCCOC(=O)C1CNc2ccccc2O1.CCOC(=O)C1COc2ccccc2N1
InChIInChI=1S/2C11H13NO3/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9;1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10/h3-6,9,12H,2,7H2,1H3;3-6,10,12H,2,7H2,1H3
InChIKeyIELUGWJKOXGVIH-UHFFFAOYSA-N
XLogP2.85
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate 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

ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 18788380
cyclopentyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 61279622
(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 95426412
(4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 114341443
N-(cyclobutylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43298737
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
N-cyclopentyloxy-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 83235668
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
CID 116550383
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one
CID 106736134
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The IUPAC name of ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate (CID 158675518) is ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The canonical SMILES for ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate is CCOC(=O)C1CNc2ccccc2O1.CCOC(=O)C1COc2ccccc2N1.
What is the InChIKey of ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The InChIKey is IELUGWJKOXGVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13NO3/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9;1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10/h3-6,9,12H,2,7H2,1H3;3-6,10,12H,2,7H2,1H3.
What are the key properties of ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate is sourced from PubChem (CID 158675518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).