[(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid

C19H23ClF3NO6 — CID 67672039

IUPAC[(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1[C@@H](OC(=O)CN)[C@H](/C=C/c2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClNO4.C2HF3O2/c1-11-10-22-14(8-5-12-3-6-13(18)7-4-12)17(16(11)21-2)23-15(20)9-19;3-2(4,5)1(6)7/h3-8,11,14,16-17H,9-10,19H2,1-2H3;(H,6,7)/b8-5+;/t11-,14-,16-,17-;/m0./s1
InChIKeyWTNNCANIIPVIPV-YYYDMTRASA-N
MW453.84 g/mol
LogP2.91
Rot. Bonds5

About [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid

[(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 67672039) has the molecular formula C19H23ClF3NO6 and a molecular weight of 453.84 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID67672039
Molecular FormulaC19H23ClF3NO6
Molecular Weight453.84 g/mol
Exact Mass453.12
IUPAC Name[(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1[C@@H](OC(=O)CN)[C@H](/C=C/c2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClNO4.C2HF3O2/c1-11-10-22-14(8-5-12-3-6-13(18)7-4-12)17(16(11)21-2)23-15(20)9-19;3-2(4,5)1(6)7/h3-8,11,14,16-17H,9-10,19H2,1-2H3;(H,6,7)/b8-5+;/t11-,14-,16-,17-;/m0./s1
InChIKeyWTNNCANIIPVIPV-YYYDMTRASA-N
XLogP2.91
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 67672039) is [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is CO[C@@H]1[C@@H](OC(=O)CN)[C@H](/C=C/c2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is WTNNCANIIPVIPV-YYYDMTRASA-N. The full InChI is InChI=1S/C17H22ClNO4.C2HF3O2/c1-11-10-22-14(8-5-12-3-6-13(18)7-4-12)17(16(11)21-2)23-15(20)9-19;3-2(4,5)1(6)7/h3-8,11,14,16-17H,9-10,19H2,1-2H3;(H,6,7)/b8-5+;/t11-,14-,16-,17-;/m0./s1.
What are the key properties of [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
[(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 453.84 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67672039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).