tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate

C19H24BrF3N2O3 — CID 163259819

IUPACtert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C19H24BrF3N2O3/c1-18(2,3)28-17(27)25-10-8-13(9-11-25)16(26)24-15(19(21,22)23)12-4-6-14(20)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyWKMOUHHSNMXPKZ-HNNXBMFYSA-N
MW465.31 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 163259819) has the molecular formula C19H24BrF3N2O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID163259819
Molecular FormulaC19H24BrF3N2O3
Molecular Weight465.31 g/mol
Exact Mass464.09
IUPAC Nametert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C19H24BrF3N2O3/c1-18(2,3)28-17(27)25-10-8-13(9-11-25)16(26)24-15(19(21,22)23)12-4-6-14(20)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyWKMOUHHSNMXPKZ-HNNXBMFYSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
tert-butyl 4-[[cyclopropyl-(4-methylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 24625912
tert-butyl 4-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]piperidine-1-carboxylate
CID 9155664
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate (CID 163259819) is tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is WKMOUHHSNMXPKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24BrF3N2O3/c1-18(2,3)28-17(27)25-10-8-13(9-11-25)16(26)24-15(19(21,22)23)12-4-6-14(20)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H,24,26)/t15-/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 465.31 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 163259819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).