5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid

C22H22F2N2O6 — CID 90983652

IUPAC5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C(C)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H22F2N2O6/c1-21(19(27)28)11-15(14-3-5-16(6-4-14)22(2,23)24)12-25(13-21)20(29)32-18-9-7-17(8-10-18)26(30)31/h3-10,15H,11-13H2,1-2H3,(H,27,28)
InChIKeyKWOKYESOZAZWQO-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.79
Rot. Bonds5

About 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid

5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid (PubChem CID 90983652) has the molecular formula C22H22F2N2O6 and a molecular weight of 448.42 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid
PubChem CID90983652
Molecular FormulaC22H22F2N2O6
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C(C)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H22F2N2O6/c1-21(19(27)28)11-15(14-3-5-16(6-4-14)22(2,23)24)12-25(13-21)20(29)32-18-9-7-17(8-10-18)26(30)31/h3-10,15H,11-13H2,1-2H3,(H,27,28)
InChIKeyKWOKYESOZAZWQO-UHFFFAOYSA-N
XLogP4.79
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 90920597
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
CID 58116542
(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid
CID 59648064
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(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
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 156698192
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate
CID 87570214

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid (CID 90983652) is 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid is CC1(C(=O)O)CC(c2ccc(C(C)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid?
The InChIKey is KWOKYESOZAZWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O6/c1-21(19(27)28)11-15(14-3-5-16(6-4-14)22(2,23)24)12-25(13-21)20(29)32-18-9-7-17(8-10-18)26(30)31/h3-10,15H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid?
5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid has a molecular weight of 448.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 90983652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).