[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate

C20H20F2N2O5 — CID 55975173

IUPAC[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccc(OC(F)F)cc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F2N2O5/c21-20(22)29-16-7-5-14(6-8-16)13-28-19(25)15-9-11-23(12-10-15)17-3-1-2-4-18(17)24(26)27/h1-8,15,20H,9-13H2
InChIKeyOUZPZUHBDJMSTM-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.16
Rot. Bonds7

About [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate

[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 55975173) has the molecular formula C20H20F2N2O5 and a molecular weight of 406.39 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID55975173
Molecular FormulaC20H20F2N2O5
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccc(OC(F)F)cc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F2N2O5/c21-20(22)29-16-7-5-14(6-8-16)13-28-19(25)15-9-11-23(12-10-15)17-3-1-2-4-18(17)24(26)27/h1-8,15,20H,9-13H2
InChIKeyOUZPZUHBDJMSTM-UHFFFAOYSA-N
XLogP4.16
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.16
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-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 55391400
(7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794261
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31803031
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 55975173) is [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate is O=C(OCc1ccc(OC(F)F)cc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is OUZPZUHBDJMSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5/c21-20(22)29-16-7-5-14(6-8-16)13-28-19(25)15-9-11-23(12-10-15)17-3-1-2-4-18(17)24(26)27/h1-8,15,20H,9-13H2.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 55975173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).