tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate

C22H34N2O4 — CID 124889372

IUPACtert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
SMILESC[C@H](CC(=O)NCCOc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O4/c1-17(16-20(25)23-12-15-27-19-8-6-5-7-9-19)18-10-13-24(14-11-18)21(26)28-22(2,3)4/h5-9,17-18H,10-16H2,1-4H3,(H,23,25)/t17-/m1/s1
InChIKeyTTWKGWKJLLHGTF-QGZVFWFLSA-N
MW390.52 g/mol
LogP3.85
Rot. Bonds7

About tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate (PubChem CID 124889372) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
PubChem CID124889372
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
SMILESC[C@H](CC(=O)NCCOc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O4/c1-17(16-20(25)23-12-15-27-19-8-6-5-7-9-19)18-10-13-24(14-11-18)21(26)28-22(2,3)4/h5-9,17-18H,10-16H2,1-4H3,(H,23,25)/t17-/m1/s1
InChIKeyTTWKGWKJLLHGTF-QGZVFWFLSA-N
XLogP3.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2S)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
CID 124889370
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl 4-[(2R)-4-[[(2R)-2-methyl-3-morpholin-4-ylpropyl]amino]-4-oxobutan-2-yl]piperidine-1-carboxylate
CID 124886925
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 6-(2-phenoxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398068
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate
CID 19022859
tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108881535
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate (CID 124889372) is tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate is C[C@H](CC(=O)NCCOc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate?
The InChIKey is TTWKGWKJLLHGTF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-17(16-20(25)23-12-15-27-19-8-6-5-7-9-19)18-10-13-24(14-11-18)21(26)28-22(2,3)4/h5-9,17-18H,10-16H2,1-4H3,(H,23,25)/t17-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 124889372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).