tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate

C16H25F3N4O4 — CID 49026287

IUPACtert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H25F3N4O4/c1-10(22-13(25)27-14(2,3)4)11(24)20-7-6-15(26,16(17,18)19)12-21-8-9-23(12)5/h8-10,26H,6-7H2,1-5H3,(H,20,24)(H,22,25)/t10-,15?/m1/s1
InChIKeyVXAFVNPOXHWHPN-INHVJJQHSA-N
MW394.39 g/mol
LogP1.59
Rot. Bonds6

About tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate (PubChem CID 49026287) has the molecular formula C16H25F3N4O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
PubChem CID49026287
Molecular FormulaC16H25F3N4O4
Molecular Weight394.39 g/mol
Exact Mass394.18
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H25F3N4O4/c1-10(22-13(25)27-14(2,3)4)11(24)20-7-6-15(26,16(17,18)19)12-21-8-9-23(12)5/h8-10,26H,6-7H2,1-5H3,(H,20,24)(H,22,25)/t10-,15?/m1/s1
InChIKeyVXAFVNPOXHWHPN-INHVJJQHSA-N
XLogP1.59
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate (CID 49026287) is tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate?
The InChIKey is VXAFVNPOXHWHPN-INHVJJQHSA-N. The full InChI is InChI=1S/C16H25F3N4O4/c1-10(22-13(25)27-14(2,3)4)11(24)20-7-6-15(26,16(17,18)19)12-21-8-9-23(12)5/h8-10,26H,6-7H2,1-5H3,(H,20,24)(H,22,25)/t10-,15?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate has a molecular weight of 394.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 49026287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).