ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate

C11H13NO3 — CID 22882442

IUPACethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
SMILESCCOC(=O)[C@H]1COc2ccccc2N1
InChIInChI=1S/C11H13NO3/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9/h3-6,9,12H,2,7H2,1H3/t9-/m1/s1
InChIKeyLTZYMDXKZIRZKO-SECBINFHSA-N
MW207.23 g/mol
LogP1.42
Rot. Bonds2

About ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate

ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate (PubChem CID 22882442) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
PubChem CID22882442
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
SMILESCCOC(=O)[C@H]1COc2ccccc2N1
InChIInChI=1S/C11H13NO3/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9/h3-6,9,12H,2,7H2,1H3/t9-/m1/s1
InChIKeyLTZYMDXKZIRZKO-SECBINFHSA-N
XLogP1.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 158675518
(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 95426412
ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate
CID 115073526
CID 159251036
CID 159251036
ethyl 2,3-dihydro-1H-indole-2-carboxylate;tetrachlorostannane;hydrochloride
CID 70480202
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
2,3,4,5-tetrahydro-1,5-benzoxazepine-4-carboxamide
CID 173209425
ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate
CID 79230459
N-(1-naphthalen-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide
CID 77467348
3-propyl-3,4-dihydro-2H-1,4-benzoxazine
CID 20571251
(2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid
CID 56629985
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The IUPAC name of ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate (CID 22882442) is ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate is CCOC(=O)[C@H]1COc2ccccc2N1.
What is the InChIKey of ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The InChIKey is LTZYMDXKZIRZKO-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-14-11(13)9-7-15-10-6-4-3-5-8(10)12-9/h3-6,9,12H,2,7H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate is sourced from PubChem (CID 22882442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).