[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate

C21H20F2N2O5 — CID 42928873

IUPAC[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N2O5/c1-13(20(26)15-6-7-16(22)17(23)12-15)30-21(27)14-8-10-24(11-9-14)18-4-2-3-5-19(18)25(28)29/h2-7,12-14H,8-11H2,1H3
InChIKeyIEXKNSGNYXEVLS-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.90
Rot. Bonds6

About [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate

[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 42928873) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID42928873
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N2O5/c1-13(20(26)15-6-7-16(22)17(23)12-15)30-21(27)14-8-10-24(11-9-14)18-4-2-3-5-19(18)25(28)29/h2-7,12-14H,8-11H2,1H3
InChIKeyIEXKNSGNYXEVLS-UHFFFAOYSA-N
XLogP3.90
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.90
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

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55502070
[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41093873
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
1-(2-nitrophenyl)-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 26358381
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 42928873) is [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is IEXKNSGNYXEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-13(20(26)15-6-7-16(22)17(23)12-15)30-21(27)14-8-10-24(11-9-14)18-4-2-3-5-19(18)25(28)29/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 418.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 42928873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).