tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate

C12H18F5NO3 — CID 10870883

IUPACtert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-6(2)7(18-9(20)21-10(3,4)5)8(19)11(13,14)12(15,16)17/h6-7H,1-5H3,(H,18,20)/t7-/m0/s1
InChIKeyVYRBLIMTJCHZGK-ZETCQYMHSA-N
MW319.27 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate

tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate (PubChem CID 10870883) has the molecular formula C12H18F5NO3 and a molecular weight of 319.27 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate
PubChem CID10870883
Molecular FormulaC12H18F5NO3
Molecular Weight319.27 g/mol
Exact Mass319.12
IUPAC Nametert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-6(2)7(18-9(20)21-10(3,4)5)8(19)11(13,14)12(15,16)17/h6-7H,1-5H3,(H,18,20)/t7-/m0/s1
InChIKeyVYRBLIMTJCHZGK-ZETCQYMHSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10839970
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate
CID 10576423
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 154464501
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate (CID 10870883) is tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate?
The InChIKey is VYRBLIMTJCHZGK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18F5NO3/c1-6(2)7(18-9(20)21-10(3,4)5)8(19)11(13,14)12(15,16)17/h6-7H,1-5H3,(H,18,20)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate has a molecular weight of 319.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 10870883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).