tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate

C15H23F6N3O4 — CID 167024064

IUPACtert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate
SMILESC[C@H](NC(=O)C(NC(=O)OC(C)(C)C)C(C(F)(F)F)C(F)(F)F)C(=O)N(C)C
InChIInChI=1S/C15H23F6N3O4/c1-7(11(26)24(5)6)22-10(25)8(23-12(27)28-13(2,3)4)9(14(16,17)18)15(19,20)21/h7-9H,1-6H3,(H,22,25)(H,23,27)/t7-,8?/m0/s1
InChIKeyJDIMKZMNARCEQP-JAMMHHFISA-N
MW423.35 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate

tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 167024064) has the molecular formula C15H23F6N3O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate
PubChem CID167024064
Molecular FormulaC15H23F6N3O4
Molecular Weight423.35 g/mol
Exact Mass423.16
IUPAC Nametert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate
SMILESC[C@H](NC(=O)C(NC(=O)OC(C)(C)C)C(C(F)(F)F)C(F)(F)F)C(=O)N(C)C
InChIInChI=1S/C15H23F6N3O4/c1-7(11(26)24(5)6)22-10(25)8(23-12(27)28-13(2,3)4)9(14(16,17)18)15(19,20)21/h7-9H,1-6H3,(H,22,25)(H,23,27)/t7-,8?/m0/s1
InChIKeyJDIMKZMNARCEQP-JAMMHHFISA-N
XLogP2.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 130272618
tert-butyl N-[(2S)-1-[[(2S,3R)-5-[[(2S)-1-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10675196
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 10777488
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 14824170
methyl N-[1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 13269666
tert-butyl N-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 87494634
tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 95174235
tert-butyl N-[1-[methyl(pentan-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 71936586

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate (CID 167024064) is tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate is C[C@H](NC(=O)C(NC(=O)OC(C)(C)C)C(C(F)(F)F)C(F)(F)F)C(=O)N(C)C.
What is the InChIKey of tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate?
The InChIKey is JDIMKZMNARCEQP-JAMMHHFISA-N. The full InChI is InChI=1S/C15H23F6N3O4/c1-7(11(26)24(5)6)22-10(25)8(23-12(27)28-13(2,3)4)9(14(16,17)18)15(19,20)21/h7-9H,1-6H3,(H,22,25)(H,23,27)/t7-,8?/m0/s1.
What are the key properties of tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate?
tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 423.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 167024064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).