methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate

C23H25NO4 — CID 156629390

IUPACmethyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate
SMILESC=C1C(=O)[C@](C)(C(=O)OC)[C@@H](CN(c2ccccc2)c2ccccc2)O[C@H]1C
InChIInChI=1S/C23H25NO4/c1-16-17(2)28-20(23(3,21(16)25)22(26)27-4)15-24(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20H,1,15H2,2-4H3/t17-,20+,23+/m0/s1
InChIKeyZTTXLZDAXPAYLT-XTQVGHSUSA-N
MW379.46 g/mol
LogP3.92
Rot. Bonds5

About methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate

methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate (PubChem CID 156629390) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate
PubChem CID156629390
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate
SMILESC=C1C(=O)[C@](C)(C(=O)OC)[C@@H](CN(c2ccccc2)c2ccccc2)O[C@H]1C
InChIInChI=1S/C23H25NO4/c1-16-17(2)28-20(23(3,21(16)25)22(26)27-4)15-24(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20H,1,15H2,2-4H3/t17-,20+,23+/m0/s1
InChIKeyZTTXLZDAXPAYLT-XTQVGHSUSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate
CID 177290604
dimethyl 5-ethyl-4-methylidene-2-phenyloxolane-3,3-dicarboxylate
CID 101161340
methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 134966986
methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate
CID 138978408
methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate
CID 20502742
methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate
CID 102261064
methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524498
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate
CID 102173507
methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate
CID 139260373
dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
CID 15338544

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate?
The IUPAC name of methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate (CID 156629390) is methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate is C=C1C(=O)[C@](C)(C(=O)OC)[C@@H](CN(c2ccccc2)c2ccccc2)O[C@H]1C.
What is the InChIKey of methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate?
The InChIKey is ZTTXLZDAXPAYLT-XTQVGHSUSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16-17(2)28-20(23(3,21(16)25)22(26)27-4)15-24(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20H,1,15H2,2-4H3/t17-,20+,23+/m0/s1.
What are the key properties of methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate?
methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate is sourced from PubChem (CID 156629390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).