tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate

C21H26N2O3S — CID 90717717

IUPACtert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cccs2)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)23-12-11-17(22-19(24)18-10-7-13-27-18)16(14-23)15-8-5-4-6-9-15/h4-10,13,16-17H,11-12,14H2,1-3H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyHKAAJLARUXTYRQ-DLBZAZTESA-N
MW386.52 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate

tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate (PubChem CID 90717717) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
PubChem CID90717717
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nametert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cccs2)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)23-12-11-17(22-19(24)18-10-7-13-27-18)16(14-23)15-8-5-4-6-9-15/h4-10,13,16-17H,11-12,14H2,1-3H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyHKAAJLARUXTYRQ-DLBZAZTESA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate
CID 176523875
tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 160522001
tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
CID 137373194
tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 71630347
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(thiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 97173860
tert-butyl (1S,5R)-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate (CID 90717717) is tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cccs2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate?
The InChIKey is HKAAJLARUXTYRQ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)23-12-11-17(22-19(24)18-10-7-13-27-18)16(14-23)15-8-5-4-6-9-15/h4-10,13,16-17H,11-12,14H2,1-3H3,(H,22,24)/t16-,17+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 90717717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).