tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate

C22H27NO2 — CID 101207420

IUPACtert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H27NO2/c1-22(2,3)25-21(24)23-15-14-19(17-10-6-4-7-11-17)20(16-23)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m1/s1
InChIKeyZHYRUWSUTYTASR-UXHICEINSA-N
MW337.46 g/mol
LogP5.19
Rot. Bonds2

About tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate

tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate (PubChem CID 101207420) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
PubChem CID101207420
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Nametert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H27NO2/c1-22(2,3)25-21(24)23-15-14-19(17-10-6-4-7-11-17)20(16-23)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m1/s1
InChIKeyZHYRUWSUTYTASR-UXHICEINSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
1-Acetyl-4-(2,2-diphenylethyl)piperazine
CID 756869
Ethyl 4-(3-phenylpropyl)piperazine-1-carboxylate
CID 783518
Ethyl 4-(2-phenylethyl)-1-piperazinecarboxylate
CID 783195
1-N-Boc-4-(4-bromophenyl)piperidine
CID 27281782
1-Piperazinecarboxylic acid, 4-(diphenylacetyl)-, ethyl ester
CID 2925136
Ethyl 4-(2,2-diphenylethyl)-1-piperazinecarboxylate
CID 783574
Tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 23601101
tert-Butyl 4-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 49760833
Tert-butyl 4-(aminomethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 59321362
tert-Butyl 4-(aminomethyl)-4-(4-fluorobenzyl)piperidine-1-carboxylate
CID 69121570
1-[4-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethanone
CID 524039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate (CID 101207420) is tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate?
The InChIKey is ZHYRUWSUTYTASR-UXHICEINSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(2,3)25-21(24)23-15-14-19(17-10-6-4-7-11-17)20(16-23)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate is sourced from PubChem (CID 101207420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).