[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate

C16H22F3NO3 — CID 91246310

IUPAC[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CCO)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO3/c1-15(2,3)20-14(22)23-13(8-9-21)10-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,21H,8-10H2,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyKGVHNEBMVBEHQR-CYBMUJFWSA-N
MW333.35 g/mol
LogP3.52
Rot. Bonds5

About [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate

[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate (PubChem CID 91246310) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate
PubChem CID91246310
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CCO)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO3/c1-15(2,3)20-14(22)23-13(8-9-21)10-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,21H,8-10H2,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyKGVHNEBMVBEHQR-CYBMUJFWSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 155649527
2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 62394805
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
N-(3-aminobutyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119495884
[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 174813622
methyl 2-amino-5-methyl-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 174512917
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate (CID 91246310) is [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H](CCO)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate?
The InChIKey is KGVHNEBMVBEHQR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-15(2,3)20-14(22)23-13(8-9-21)10-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,21H,8-10H2,1-3H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate?
[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate has a molecular weight of 333.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 91246310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).