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

C19H25ClF3NO6 — CID 22856022

IUPAC[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1[C@H](OC(=O)CN)[C@H](CCc2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24ClNO4.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/h3-4,6-7,11,14,16-17H,5,8-10,19H2,1-2H3;(H,6,7)/t11-,14-,16-,17+;/m0./s1
InChIKeyKEJIYLHLZMBUOT-XSEUTGLNSA-N
MW455.86 g/mol
LogP2.83
Rot. Bonds6

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

[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 22856022) has the molecular formula C19H25ClF3NO6 and a molecular weight of 455.86 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID22856022
Molecular FormulaC19H25ClF3NO6
Molecular Weight455.86 g/mol
Exact Mass455.13
IUPAC Name[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1[C@H](OC(=O)CN)[C@H](CCc2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24ClNO4.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/h3-4,6-7,11,14,16-17H,5,8-10,19H2,1-2H3;(H,6,7)/t11-,14-,16-,17+;/m0./s1
InChIKeyKEJIYLHLZMBUOT-XSEUTGLNSA-N
XLogP2.83
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 52.83
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-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 22856022) is [(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-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](CCc2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is KEJIYLHLZMBUOT-XSEUTGLNSA-N. The full InChI is InChI=1S/C17H24ClNO4.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/h3-4,6-7,11,14,16-17H,5,8-10,19H2,1-2H3;(H,6,7)/t11-,14-,16-,17+;/m0./s1.
What are the key properties of [(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 455.86 g/mol, XLogP of 2.83, 6 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-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22856022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).