tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate

C19H26F3NO3 — CID 139444024

IUPACtert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O
InChIInChI=1S/C19H26F3NO3/c1-18(2,3)26-17(25)23(4)15-11-13(8-9-16(15)24)12-6-5-7-14(10-12)19(20,21)22/h5-7,10,13,15-16,24H,8-9,11H2,1-4H3/t13-,15-,16-/m0/s1
InChIKeyZQMZFTWTUTXULY-BPUTZDHNSA-N
MW373.42 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate (PubChem CID 139444024) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate
PubChem CID139444024
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nametert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O
InChIInChI=1S/C19H26F3NO3/c1-18(2,3)26-17(25)23(4)15-11-13(8-9-16(15)24)12-6-5-7-14(10-12)19(20,21)22/h5-7,10,13,15-16,24H,8-9,11H2,1-4H3/t13-,15-,16-/m0/s1
InChIKeyZQMZFTWTUTXULY-BPUTZDHNSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

Tert-butyl 3-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 54596035
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
Tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 45074239
Tert-butyl 4-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 57917520
Tert-butyl {2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl}methylcarbamate
CID 59536854
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate
CID 67762383
tert-butyl-[(2S)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 69234923
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate
CID 69424280
tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate
CID 69424282
1-fluorobutyl (3R,4R)-3-hydroxy-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 69620551
Tert-butyl-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 77633185
Tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 87816091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate (CID 139444024) is tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is ZQMZFTWTUTXULY-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-18(2,3)26-17(25)23(4)15-11-13(8-9-16(15)24)12-6-5-7-14(10-12)19(20,21)22/h5-7,10,13,15-16,24H,8-9,11H2,1-4H3/t13-,15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 373.42 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 139444024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).