tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate

C16H22F3NO3 — CID 11002115

IUPACtert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COCc1ccccc1)CC(F)(F)F
InChIInChI=1S/C16H22F3NO3/c1-15(2,3)23-14(21)20-13(9-16(17,18)19)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyJOEXNYZARLYUMY-ZDUSSCGKSA-N
MW333.35 g/mol
LogP4.05
Rot. Bonds6

About tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate (PubChem CID 11002115) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate
PubChem CID11002115
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Nametert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COCc1ccccc1)CC(F)(F)F
InChIInChI=1S/C16H22F3NO3/c1-15(2,3)23-14(21)20-13(9-16(17,18)19)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyJOEXNYZARLYUMY-ZDUSSCGKSA-N
XLogP4.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 90234
5-[(Benzyloxy)methyl]-1,3-oxazolidin-2-one
CID 2771944
Benzyl 2-(2-{[(tert-butoxy)carbonyl]amino}acetamido)acetate
CID 3244524
L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 1549483
benzyl N-((2S)-1-hydroxypropan-2-yl)carbamate
CID 10262499
benzyl N-((2S)-1-hydroxybutan-2-yl)carbamate
CID 10263004
(S)-tert-butyl 3-(benzyloxy)-1-oxopropan-2-ylcarbamate
CID 11196731
Benzyl 2-(((tert-butoxy)carbonyl)amino)acetate
CID 357720
(2-(2-Benzyloxycarbonylamino-ethoxy)-ethyl)-carbamic acid benzyl ester
CID 3090849
4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
CID 853161
(R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 2733693
benzyl N-(2-methylpropyl)carbamate
CID 14568365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate (CID 11002115) is tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is JOEXNYZARLYUMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-15(2,3)23-14(21)20-13(9-16(17,18)19)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 333.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 11002115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).