ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate

C13H17NO3 — CID 92715845

IUPACethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COc2cc(C)ccc2N1
InChIInChI=1S/C13H17NO3/c1-3-16-13(15)7-10-8-17-12-6-9(2)4-5-11(12)14-10/h4-6,10,14H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyAXSCFEXDBMMQFR-JTQLQIEISA-N
MW235.28 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate

ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate (PubChem CID 92715845) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
PubChem CID92715845
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COc2cc(C)ccc2N1
InChIInChI=1S/C13H17NO3/c1-3-16-13(15)7-10-8-17-12-6-9(2)4-5-11(12)14-10/h4-6,10,14H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyAXSCFEXDBMMQFR-JTQLQIEISA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 118599776
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
CID 170917114
ethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 46344355
ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715847
ethyl 2-(6-methyl-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 123645338
3-(7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propan-1-ol
CID 84620908
ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 140971708
1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one
CID 176611690
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate
CID 20731813
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate (CID 92715845) is ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate is CCOC(=O)C[C@H]1COc2cc(C)ccc2N1.
What is the InChIKey of ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate?
The InChIKey is AXSCFEXDBMMQFR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-16-13(15)7-10-8-17-12-6-9(2)4-5-11(12)14-10/h4-6,10,14H,3,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate?
ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate has a molecular weight of 235.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 92715845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).