methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate

C17H21NO3 — CID 10589369

IUPACmethyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN(Cc2ccccc2)[C@H](C)O[C@@H]1C
InChIInChI=1S/C17H21NO3/c1-13-16(9-10-17(19)20-3)12-18(14(2)21-13)11-15-7-5-4-6-8-15/h4-10,12-14H,11H2,1-3H3/b10-9+/t13-,14+/m1/s1
InChIKeyRWYKDRLDXTXTRQ-HOQBHHMFSA-N
MW287.36 g/mol
LogP2.87
Rot. Bonds4

About methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate

methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate (PubChem CID 10589369) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
PubChem CID10589369
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN(Cc2ccccc2)[C@H](C)O[C@@H]1C
InChIInChI=1S/C17H21NO3/c1-13-16(9-10-17(19)20-3)12-18(14(2)21-13)11-15-7-5-4-6-8-15/h4-10,12-14H,11H2,1-3H3/b10-9+/t13-,14+/m1/s1
InChIKeyRWYKDRLDXTXTRQ-HOQBHHMFSA-N
XLogP2.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2S,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 10854645
methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
CID 59170410
methyl 3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
CID 68545689
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
CID 59170459
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482294
methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate
CID 70427661
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
CID 101017502
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate (CID 10589369) is methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate is COC(=O)/C=C/C1=CN(Cc2ccccc2)[C@H](C)O[C@@H]1C.
What is the InChIKey of methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate?
The InChIKey is RWYKDRLDXTXTRQ-HOQBHHMFSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-16(9-10-17(19)20-3)12-18(14(2)21-13)11-15-7-5-4-6-8-15/h4-10,12-14H,11H2,1-3H3/b10-9+/t13-,14+/m1/s1.
What are the key properties of methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate?
methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate is sourced from PubChem (CID 10589369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).