ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate

C24H32F3NO9 — CID 10792433

IUPACethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1[C@H](COC(=O)C(OC)(c2ccccc2)C(F)(F)F)C[C@H](OCOC)C[C@@H]1COC(C)=O
InChIInChI=1S/C24H32F3NO9/c1-5-34-22(31)28-18(13-35-16(2)29)11-20(37-15-32-3)12-19(28)14-36-21(30)23(33-4,24(25,26)27)17-9-7-6-8-10-17/h6-10,18-20H,5,11-15H2,1-4H3/t18-,19+,20-,23?/m1/s1
InChIKeyLXFKPGRRPDKBRE-MLJUJGDHSA-N
MW535.51 g/mol
LogP3.18
Rot. Bonds11

About ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate

ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 10792433) has the molecular formula C24H32F3NO9 and a molecular weight of 535.51 g/mol. Its IUPAC name is ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate
PubChem CID10792433
Molecular FormulaC24H32F3NO9
Molecular Weight535.51 g/mol
Exact Mass535.20
IUPAC Nameethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1[C@H](COC(=O)C(OC)(c2ccccc2)C(F)(F)F)C[C@H](OCOC)C[C@@H]1COC(C)=O
InChIInChI=1S/C24H32F3NO9/c1-5-34-22(31)28-18(13-35-16(2)29)11-20(37-15-32-3)12-19(28)14-36-21(30)23(33-4,24(25,26)27)17-9-7-6-8-10-17/h6-10,18-20H,5,11-15H2,1-4H3/t18-,19+,20-,23?/m1/s1
InChIKeyLXFKPGRRPDKBRE-MLJUJGDHSA-N
XLogP3.18
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate (CID 10792433) is ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate is CCOC(=O)N1[C@H](COC(=O)C(OC)(c2ccccc2)C(F)(F)F)C[C@H](OCOC)C[C@@H]1COC(C)=O.
What is the InChIKey of ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is LXFKPGRRPDKBRE-MLJUJGDHSA-N. The full InChI is InChI=1S/C24H32F3NO9/c1-5-34-22(31)28-18(13-35-16(2)29)11-20(37-15-32-3)12-19(28)14-36-21(30)23(33-4,24(25,26)27)17-9-7-6-8-10-17/h6-10,18-20H,5,11-15H2,1-4H3/t18-,19+,20-,23?/m1/s1.
What are the key properties of ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate?
ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 535.51 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R,6S)-2-(acetyloxymethyl)-4-(methoxymethoxy)-6-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10792433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).