methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate

C21H23F2N3O4 — CID 154721753

IUPACmethyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
SMILESC=C1C(=O)[C@](C)(C(=O)OC)[C@H](CCc2cn(Cc3ccc(F)cc3F)nn2)O[C@@H]1C
InChIInChI=1S/C21H23F2N3O4/c1-12-13(2)30-18(21(3,19(12)27)20(28)29-4)8-7-16-11-26(25-24-16)10-14-5-6-15(22)9-17(14)23/h5-6,9,11,13,18H,1,7-8,10H2,2-4H3/t13-,18+,21-/m1/s1
InChIKeyUZKBCLDEHDJWHW-LZHZSBQWSA-N
MW419.43 g/mol
LogP2.63
Rot. Bonds6

About methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate

methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate (PubChem CID 154721753) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
PubChem CID154721753
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Namemethyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
SMILESC=C1C(=O)[C@](C)(C(=O)OC)[C@H](CCc2cn(Cc3ccc(F)cc3F)nn2)O[C@@H]1C
InChIInChI=1S/C21H23F2N3O4/c1-12-13(2)30-18(21(3,19(12)27)20(28)29-4)8-7-16-11-26(25-24-16)10-14-5-6-15(22)9-17(14)23/h5-6,9,11,13,18H,1,7-8,10H2,2-4H3/t13-,18+,21-/m1/s1
InChIKeyUZKBCLDEHDJWHW-LZHZSBQWSA-N
XLogP2.63
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate?
The IUPAC name of methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate (CID 154721753) is methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate is C=C1C(=O)[C@](C)(C(=O)OC)[C@H](CCc2cn(Cc3ccc(F)cc3F)nn2)O[C@@H]1C.
What is the InChIKey of methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate?
The InChIKey is UZKBCLDEHDJWHW-LZHZSBQWSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-12-13(2)30-18(21(3,19(12)27)20(28)29-4)8-7-16-11-26(25-24-16)10-14-5-6-15(22)9-17(14)23/h5-6,9,11,13,18H,1,7-8,10H2,2-4H3/t13-,18+,21-/m1/s1.
What are the key properties of methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate?
methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate is sourced from PubChem (CID 154721753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).