tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate

C19H23F3N2O3 — CID 171843821

IUPACtert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate
SMILESC[C@@H]1[C@H](c2ccccc2)C/C(=N/C(=O)OC(C)(C)C)C(=O)N1CC(F)(F)F
InChIInChI=1S/C19H23F3N2O3/c1-12-14(13-8-6-5-7-9-13)10-15(23-17(26)27-18(2,3)4)16(25)24(12)11-19(20,21)22/h5-9,12,14H,10-11H2,1-4H3/b23-15-/t12-,14-/m1/s1
InChIKeyIUGLTDIRRSARSO-PNMTZTDFSA-N
MW384.40 g/mol
LogP4.33
Rot. Bonds2

About tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate

tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate (PubChem CID 171843821) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate
PubChem CID171843821
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Nametert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate
SMILESC[C@@H]1[C@H](c2ccccc2)C/C(=N/C(=O)OC(C)(C)C)C(=O)N1CC(F)(F)F
InChIInChI=1S/C19H23F3N2O3/c1-12-14(13-8-6-5-7-9-13)10-15(23-17(26)27-18(2,3)4)16(25)24(12)11-19(20,21)22/h5-9,12,14H,10-11H2,1-4H3/b23-15-/t12-,14-/m1/s1
InChIKeyIUGLTDIRRSARSO-PNMTZTDFSA-N
XLogP4.33
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
CID 155566683
tert-butyl N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
CID 89821828
1-(tert-Butoxycarbonyl)-3-(trifluoromethyl)-3-benzylpiperidine-2-one
CID 102498828
Tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate
CID 56942331
Tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 135065547
Tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 135065754
tert-butyl N-ethyl-N-[[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]methyl]carbamate
CID 72114426
tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate
CID 52746343
Tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 55509876
2-(2,2,2-Trifluoroethyl)-3-oxo-3a-benzyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester
CID 57089142
tert-butyl (3aR)-3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 57284451
2-Ethyl-6-(4-fluoro-benzyl)-4-oxo-piperidine-1-carboxylic acid tert-butyl ester
CID 57963549

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate (CID 171843821) is tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate is C[C@@H]1[C@H](c2ccccc2)C/C(=N/C(=O)OC(C)(C)C)C(=O)N1CC(F)(F)F.
What is the InChIKey of tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate?
The InChIKey is IUGLTDIRRSARSO-PNMTZTDFSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-12-14(13-8-6-5-7-9-13)10-15(23-17(26)27-18(2,3)4)16(25)24(12)11-19(20,21)22/h5-9,12,14H,10-11H2,1-4H3/b23-15-/t12-,14-/m1/s1.
What are the key properties of tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate?
tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate has a molecular weight of 384.40 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate is sourced from PubChem (CID 171843821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).