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

C13H20F3N3O3 — CID 97072003

IUPACtert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
SMILESCn1ccnc1[C@](O)(CCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-11(2,3)22-10(20)18-6-5-12(21,13(14,15)16)9-17-7-8-19(9)4/h7-8,21H,5-6H2,1-4H3,(H,18,20)/t12-/m1/s1
InChIKeyOWHVGOHPXKZXMD-GFCCVEGCSA-N
MW323.32 g/mol
LogP2.08
Rot. Bonds4

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

tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate (PubChem CID 97072003) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
PubChem CID97072003
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
SMILESCn1ccnc1[C@](O)(CCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-11(2,3)22-10(20)18-6-5-12(21,13(14,15)16)9-17-7-8-19(9)4/h7-8,21H,5-6H2,1-4H3,(H,18,20)/t12-/m1/s1
InChIKeyOWHVGOHPXKZXMD-GFCCVEGCSA-N
XLogP2.08
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate with MolForge

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Related Compounds

3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 52514874
3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide
CID 111470134
1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746276
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
CID 94816534
3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 49026626
4-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboxamide
CID 94060327
1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 111504502
(3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide
CID 125135274
2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47829267
1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 111435079
2-(2-oxopiperazin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 124699445
2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47789058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate (CID 97072003) is tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate is Cn1ccnc1[C@](O)(CCNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate?
The InChIKey is OWHVGOHPXKZXMD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-11(2,3)22-10(20)18-6-5-12(21,13(14,15)16)9-17-7-8-19(9)4/h7-8,21H,5-6H2,1-4H3,(H,18,20)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate?
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate has a molecular weight of 323.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate is sourced from PubChem (CID 97072003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).