tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

C16H22F3NO3 — CID 67089259

IUPACtert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESC[C@@H](O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22F3NO3/c1-10(21)13(20(14(22)23)15(2,3)4)9-11-5-7-12(8-6-11)16(17,18)19/h5-8,10,13,21H,9H2,1-4H3,(H,22,23)/t10-,13+/m1/s1
InChIKeyXHLHCCSIQNDQCG-MFKMUULPSA-N
MW333.35 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67089259) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
PubChem CID67089259
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESC[C@@H](O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22F3NO3/c1-10(21)13(20(14(22)23)15(2,3)4)9-11-5-7-12(8-6-11)16(17,18)19/h5-8,10,13,21H,9H2,1-4H3,(H,22,23)/t10-,13+/m1/s1
InChIKeyXHLHCCSIQNDQCG-MFKMUULPSA-N
XLogP3.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 23586202
Methyl 2-benzyl-3-hydroxypiperidine-1-carboxylate
CID 44413822
(1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 90683350
3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate
CID 122189543
cis-tert-Butyl 2-benzyl-3-hydroxypyrrolidine-1-carboxylate
CID 11129586
tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-nonylpyrrolidine-1-carboxylate
CID 375617
Tert-butyl 3-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 54596035
N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)acetamide
CID 74066505
Rac-(2R,4R,5R)-tert-butyl 4-fluoro-5-hydroxy-2-(p-tolyl)piperidine-1-carboxylate
CID 132919078
methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
CID 11139088
(+)-(2S,3S,4S,5S)-(N-t-Butyloxycarbonyl)-2-benzyl-4,5-dimethyl-3-hydroxy-pyrrolidine
CID 15395694
tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 129188167

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 67089259) is tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is C[C@@H](O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is XHLHCCSIQNDQCG-MFKMUULPSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-10(21)13(20(14(22)23)15(2,3)4)9-11-5-7-12(8-6-11)16(17,18)19/h5-8,10,13,21H,9H2,1-4H3,(H,22,23)/t10-,13+/m1/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 333.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67089259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).