ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate

C24H34F3NO4 — CID 54001227

IUPACditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(CC(F)(F)Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H34F3NO4/c1-22(2,3)31-20(29)19-13-17(11-12-28(19)21(30)32-23(4,5)6)15-24(26,27)14-16-7-9-18(25)10-8-16/h7-10,17,19H,11-15H2,1-6H3
InChIKeyKLTNHKUQKOMDLY-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.75
Rot. Bonds5

About ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate

ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate (PubChem CID 54001227) has the molecular formula C24H34F3NO4 and a molecular weight of 457.53 g/mol. Its IUPAC name is ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate
PubChem CID54001227
Molecular FormulaC24H34F3NO4
Molecular Weight457.53 g/mol
Exact Mass457.24
IUPAC Nameditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(CC(F)(F)Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H34F3NO4/c1-22(2,3)31-20(29)19-13-17(11-12-28(19)21(30)32-23(4,5)6)15-24(26,27)14-16-7-9-18(25)10-8-16/h7-10,17,19H,11-15H2,1-6H3
InChIKeyKLTNHKUQKOMDLY-UHFFFAOYSA-N
XLogP5.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 445645
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9798935
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3,3-diphenyl-propyl ester
CID 44295523
3-Phenyl-1-propyl 1-(1,2-dioxo-3,3-dimethylpentyl)-2-piperidinecarboxylate
CID 9885875
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15516000
[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44387197
1-Cyclohexyl-3-phenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 44338250
1-O-tert-butyl 3-O-ethyl 2-butyl-4-phenylpiperidine-1,3-dicarboxylate
CID 168290958
[(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 57234199
4-Phenylbutyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338145
(1-cyclohexyl-3-phenylpropyl) (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338251

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate (CID 54001227) is ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC(CC(F)(F)Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate?
The InChIKey is KLTNHKUQKOMDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3NO4/c1-22(2,3)31-20(29)19-13-17(11-12-28(19)21(30)32-23(4,5)6)15-24(26,27)14-16-7-9-18(25)10-8-16/h7-10,17,19H,11-15H2,1-6H3.
What are the key properties of ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate?
ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate has a molecular weight of 457.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[2,2-difluoro-3-(4-fluorophenyl)propyl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 54001227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).