3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate

C22H20F4N2O6 — CID 58116542

IUPAC3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(c2ccc(CC(F)(F)F)c(F)c2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H20F4N2O6/c1-33-20(29)16-8-15(13-2-3-14(19(23)9-13)10-22(24,25)26)11-27(12-16)21(30)34-18-6-4-17(5-7-18)28(31)32/h2-7,9,15-16H,8,10-12H2,1H3
InChIKeyYWMFOXSCJUNNCZ-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.62
Rot. Bonds5

About 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate

3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate (PubChem CID 58116542) has the molecular formula C22H20F4N2O6 and a molecular weight of 484.40 g/mol. Its IUPAC name is 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
PubChem CID58116542
Molecular FormulaC22H20F4N2O6
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(c2ccc(CC(F)(F)F)c(F)c2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H20F4N2O6/c1-33-20(29)16-8-15(13-2-3-14(19(23)9-13)10-22(24,25)26)11-27(12-16)21(30)34-18-6-4-17(5-7-18)28(31)32/h2-7,9,15-16H,8,10-12H2,1H3
InChIKeyYWMFOXSCJUNNCZ-UHFFFAOYSA-N
XLogP4.62
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
CID 141402674
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
CID 98209677
3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 90920597
5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid
CID 90983652
(4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 166027308
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
CID 57046517
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167544804
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
CID 139381571

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate (CID 58116542) is 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate is COC(=O)C1CC(c2ccc(CC(F)(F)F)c(F)c2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate?
The InChIKey is YWMFOXSCJUNNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O6/c1-33-20(29)16-8-15(13-2-3-14(19(23)9-13)10-22(24,25)26)11-27(12-16)21(30)34-18-6-4-17(5-7-18)28(31)32/h2-7,9,15-16H,8,10-12H2,1H3.
What are the key properties of 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate?
3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate has a molecular weight of 484.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 58116542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).