tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate

C21H31NO3 — CID 170529694

IUPACtert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate
SMILESC[C@@H]1C/C(=C/CCOCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO3/c1-17-15-18(12-13-22(17)20(23)25-21(2,3)4)11-8-14-24-16-19-9-6-5-7-10-19/h5-7,9-11,17H,8,12-16H2,1-4H3/b18-11+/t17-/m1/s1
InChIKeyZRXVJQHOJIPWEV-AUUUKSDWSA-N
MW345.48 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate

tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate (PubChem CID 170529694) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate
PubChem CID170529694
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate
SMILESC[C@@H]1C/C(=C/CCOCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO3/c1-17-15-18(12-13-22(17)20(23)25-21(2,3)4)11-8-14-24-16-19-9-6-5-7-10-19/h5-7,9-11,17H,8,12-16H2,1-4H3/b18-11+/t17-/m1/s1
InChIKeyZRXVJQHOJIPWEV-AUUUKSDWSA-N
XLogP4.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4E)-4-benzylidene-2-methylpiperidine-1-carboxylate
CID 142894877
tert-butyl (2S,4Z)-4-(2-hydroxyethylidene)-2-methylpiperidine-1-carboxylate
CID 67459081
benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
CID 99906294
tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate
CID 175468053
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate (CID 170529694) is tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate is C[C@@H]1C/C(=C/CCOCc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate?
The InChIKey is ZRXVJQHOJIPWEV-AUUUKSDWSA-N. The full InChI is InChI=1S/C21H31NO3/c1-17-15-18(12-13-22(17)20(23)25-21(2,3)4)11-8-14-24-16-19-9-6-5-7-10-19/h5-7,9-11,17H,8,12-16H2,1-4H3/b18-11+/t17-/m1/s1.
What are the key properties of tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate?
tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate is sourced from PubChem (CID 170529694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).