tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate

C19H29NO3 — CID 170718441

IUPACtert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(C)(C)O)C[C@H]1c1ccccc1
InChIInChI=1S/C19H29NO3/c1-18(2,3)23-17(21)20-12-11-15(19(4,5)22)13-16(20)14-9-7-6-8-10-14/h6-10,15-16,22H,11-13H2,1-5H3/t15-,16+/m1/s1
InChIKeyBGVDZGCXRYFADR-CVEARBPZSA-N
MW319.45 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate (PubChem CID 170718441) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
PubChem CID170718441
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nametert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(C)(C)O)C[C@H]1c1ccccc1
InChIInChI=1S/C19H29NO3/c1-18(2,3)23-17(21)20-12-11-15(19(4,5)22)13-16(20)14-9-7-6-8-10-14/h6-10,15-16,22H,11-13H2,1-5H3/t15-,16+/m1/s1
InChIKeyBGVDZGCXRYFADR-CVEARBPZSA-N
XLogP4.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
CID 165142124
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate
CID 175494264
tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
CID 170560960
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate (CID 170718441) is tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(C)(C)O)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate?
The InChIKey is BGVDZGCXRYFADR-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29NO3/c1-18(2,3)23-17(21)20-12-11-15(19(4,5)22)13-16(20)14-9-7-6-8-10-14/h6-10,15-16,22H,11-13H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 170718441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).