tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate

C18H23F3N2O3 — CID 142693881

IUPACtert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccccc1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)22-14-11-23(15(24)18(19,20)21)10-9-13(14)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,22,25)/t13-,14+/m1/s1
InChIKeySMBFOOOFOXCZNF-KGLIPLIRSA-N
MW372.39 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate (PubChem CID 142693881) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
PubChem CID142693881
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccccc1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)22-14-11-23(15(24)18(19,20)21)10-9-13(14)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,22,25)/t13-,14+/m1/s1
InChIKeySMBFOOOFOXCZNF-KGLIPLIRSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate
CID 100741005
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4R)-3-(phenylmethoxycarbonylamino)-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 67330754
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
CID 175109136
2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
CID 59178499
tert-butyl N-[(2R)-1-[[(3S,4S)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-phenylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 171628109
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate (CID 142693881) is tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The InChIKey is SMBFOOOFOXCZNF-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)22-14-11-23(15(24)18(19,20)21)10-9-13(14)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,22,25)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate has a molecular weight of 372.39 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 142693881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).