diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

C19H20F6N2O8 — CID 139083026

IUPACdiethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2cccc([N+](=O)[O-])c2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C19H20F6N2O8/c1-3-34-14(28)12-11(9-6-5-7-10(8-9)27(32)33)13(15(29)35-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26,30-31H,3-4H2,1-2H3/t11?,12-,13+,16-,17+
InChIKeyRBEVBNWABRZWMK-FPISHFTHSA-N
MW518.36 g/mol
LogP2.14
Rot. Bonds6

About diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate (PubChem CID 139083026) has the molecular formula C19H20F6N2O8 and a molecular weight of 518.36 g/mol. Its IUPAC name is diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
PubChem CID139083026
Molecular FormulaC19H20F6N2O8
Molecular Weight518.36 g/mol
Exact Mass518.11
IUPAC Namediethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2cccc([N+](=O)[O-])c2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C19H20F6N2O8/c1-3-34-14(28)12-11(9-6-5-7-10(8-9)27(32)33)13(15(29)35-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26,30-31H,3-4H2,1-2H3/t11?,12-,13+,16-,17+
InChIKeyRBEVBNWABRZWMK-FPISHFTHSA-N
XLogP2.14
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The IUPAC name of diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate (CID 139083026) is diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The canonical SMILES for diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1C(c2cccc([N+](=O)[O-])c2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The InChIKey is RBEVBNWABRZWMK-FPISHFTHSA-N. The full InChI is InChI=1S/C19H20F6N2O8/c1-3-34-14(28)12-11(9-6-5-7-10(8-9)27(32)33)13(15(29)35-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26,30-31H,3-4H2,1-2H3/t11?,12-,13+,16-,17+.
What are the key properties of diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate has a molecular weight of 518.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S,5R,6S)-2,6-dihydroxy-4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate is sourced from PubChem (CID 139083026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).