methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C12H20F3NO4 — CID 169119163

IUPACmethyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)CC[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO4/c1-11(2,3)20-10(18)16-8(7-12(13,14)15)5-6-9(17)19-4/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m1/s1
InChIKeyZCCPOGQWSQWFDL-MRVPVSSYSA-N
MW299.29 g/mol
LogP2.79
Rot. Bonds5

About methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 169119163) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID169119163
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Namemethyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)CC[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO4/c1-11(2,3)20-10(18)16-8(7-12(13,14)15)5-6-9(17)19-4/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m1/s1
InChIKeyZCCPOGQWSQWFDL-MRVPVSSYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate
CID 88692273

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 169119163) is methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)CC[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is ZCCPOGQWSQWFDL-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-11(2,3)20-10(18)16-8(7-12(13,14)15)5-6-9(17)19-4/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m1/s1.
What are the key properties of methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 299.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 169119163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).