tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate

C12H18F3N3O3 — CID 58488254

IUPACtert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O3/c1-11(2,3)21-10(20)17-8(6-19)4-18-5-9(16-7-18)12(13,14)15/h5,7-8,19H,4,6H2,1-3H3,(H,17,20)/t8-/m0/s1
InChIKeyFXHNPKYRSZMZMN-QMMMGPOBSA-N
MW309.29 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate (PubChem CID 58488254) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
PubChem CID58488254
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O3/c1-11(2,3)21-10(20)17-8(6-19)4-18-5-9(16-7-18)12(13,14)15/h5,7-8,19H,4,6H2,1-3H3,(H,17,20)/t8-/m0/s1
InChIKeyFXHNPKYRSZMZMN-QMMMGPOBSA-N
XLogP1.79
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate (CID 58488254) is tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The InChIKey is FXHNPKYRSZMZMN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-11(2,3)21-10(20)17-8(6-19)4-18-5-9(16-7-18)12(13,14)15/h5,7-8,19H,4,6H2,1-3H3,(H,17,20)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate has a molecular weight of 309.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 58488254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).